Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/with_whim_prc_crest_weights/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/with_whim_prc_crest_weights/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=0),
 'dropout': 0.1,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/whim/train_whim_mean_crest_weights.npz',
                   '/home/saxelrod/chemprop_cov_2/features/whim/train_whim_std_crest_weights.npz'],
 'features_scaling': True,
 'features_size': None,
 'ffn_hidden_size': 400,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 0,
 'grad_clip': None,
 'hidden_size': 400,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': False,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/with_whim_prc_crest_weights',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/whim/test_whim_mean_crest_weights.npz',
                                 '/home/saxelrod/chemprop_cov_2/features/whim/test_whim_std_crest_weights.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/whim/val_whim_mean_crest_weights.npz',
                                '/home/saxelrod/chemprop_cov_2/features/whim/val_whim_std_crest_weights.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.083329
Epoch 1
Validation prc-auc = 0.080957
Epoch 2
Validation prc-auc = 0.081782
Epoch 3
Validation prc-auc = 0.086923
Epoch 4
Loss = 7.8908e-01, PNorm = 32.8257, GNorm = 2.2258, lr_0 = 6.5000e-04
Validation prc-auc = 0.104446
Epoch 5
Validation prc-auc = 0.116626
Epoch 6
Validation prc-auc = 0.179880
Epoch 7
Validation prc-auc = 0.173671
Epoch 8
Validation prc-auc = 0.300474
Epoch 9
Loss = 5.5377e-01, PNorm = 32.8891, GNorm = 2.1120, lr_0 = 9.9743e-04
Validation prc-auc = 0.307373
Epoch 10
Validation prc-auc = 0.329205
Epoch 11
Validation prc-auc = 0.291774
Epoch 12
Validation prc-auc = 0.290337
Epoch 13
Validation prc-auc = 0.298098
Epoch 14
Loss = 5.6660e-01, PNorm = 32.9489, GNorm = 1.6563, lr_0 = 9.8890e-04
Validation prc-auc = 0.316478
Epoch 15
Validation prc-auc = 0.339594
Epoch 16
Validation prc-auc = 0.371550
Epoch 17
Validation prc-auc = 0.383634
Epoch 18
Validation prc-auc = 0.379640
Epoch 19
Loss = 5.2721e-01, PNorm = 33.0155, GNorm = 2.2795, lr_0 = 9.8045e-04
Validation prc-auc = 0.394277
Epoch 20
Validation prc-auc = 0.363925
Epoch 21
Validation prc-auc = 0.373840
Epoch 22
Validation prc-auc = 0.369603
Epoch 23
Validation prc-auc = 0.389990
Epoch 24
Loss = 3.9764e-01, PNorm = 33.0749, GNorm = 0.9573, lr_0 = 9.7207e-04
Validation prc-auc = 0.392569
Epoch 25
Validation prc-auc = 0.398116
Epoch 26
Validation prc-auc = 0.392437
Epoch 27
Validation prc-auc = 0.396888
Epoch 28
Validation prc-auc = 0.409180
Epoch 29
Loss = 4.6227e-01, PNorm = 33.1470, GNorm = 3.6209, lr_0 = 9.6376e-04
Validation prc-auc = 0.416547
Epoch 30
Validation prc-auc = 0.417166
Epoch 31
Validation prc-auc = 0.436097
Epoch 32
Validation prc-auc = 0.421826
Epoch 33
Validation prc-auc = 0.428277
Epoch 34
Loss = 5.0864e-01, PNorm = 33.2320, GNorm = 6.5941, lr_0 = 9.5552e-04
Validation prc-auc = 0.428765
Epoch 35
Validation prc-auc = 0.404291
Epoch 36
Validation prc-auc = 0.428436
Epoch 37
Validation prc-auc = 0.407960
Epoch 38
Validation prc-auc = 0.385679
Epoch 39
Loss = 4.6658e-01, PNorm = 33.3106, GNorm = 2.6255, lr_0 = 9.4735e-04
Validation prc-auc = 0.384692
Epoch 40
Validation prc-auc = 0.427827
Epoch 41
Validation prc-auc = 0.429409
Epoch 42
Validation prc-auc = 0.435118
Epoch 43
Validation prc-auc = 0.436268
Epoch 44
Loss = 3.8956e-01, PNorm = 33.4098, GNorm = 1.5657, lr_0 = 9.3925e-04
Validation prc-auc = 0.403519
Epoch 45
Validation prc-auc = 0.448062
Epoch 46
Validation prc-auc = 0.437932
Epoch 47
Validation prc-auc = 0.437385
Epoch 48
Validation prc-auc = 0.446784
Epoch 49
Loss = 3.7898e-01, PNorm = 33.5097, GNorm = 1.2412, lr_0 = 9.3122e-04
Validation prc-auc = 0.450810
Epoch 50
Validation prc-auc = 0.444142
Epoch 51
Validation prc-auc = 0.440236
Epoch 52
Validation prc-auc = 0.428242
Epoch 53
Validation prc-auc = 0.444346
Epoch 54
Loss = 3.6387e-01, PNorm = 33.6181, GNorm = 2.0026, lr_0 = 9.2326e-04
Validation prc-auc = 0.452011
Epoch 55
Validation prc-auc = 0.453536
Epoch 56
Validation prc-auc = 0.472173
Epoch 57
Validation prc-auc = 0.457801
Epoch 58
Validation prc-auc = 0.458680
Epoch 59
Loss = 3.2357e-01, PNorm = 33.7295, GNorm = 4.6370, lr_0 = 9.1537e-04
Validation prc-auc = 0.456217
Epoch 60
Validation prc-auc = 0.419110
Epoch 61
Validation prc-auc = 0.404333
Epoch 62
Validation prc-auc = 0.435991
Epoch 63
Validation prc-auc = 0.454079
Epoch 64
Loss = 2.4481e-01, PNorm = 33.8491, GNorm = 1.0161, lr_0 = 9.0754e-04
Validation prc-auc = 0.456436
Epoch 65
Validation prc-auc = 0.463951
Epoch 66
Validation prc-auc = 0.470150
Epoch 67
Validation prc-auc = 0.468392
Epoch 68
Validation prc-auc = 0.496584
Epoch 69
Loss = 2.3506e-01, PNorm = 33.9752, GNorm = 2.1046, lr_0 = 8.9978e-04
Validation prc-auc = 0.475291
Epoch 70
Validation prc-auc = 0.482402
Epoch 71
Validation prc-auc = 0.462974
Epoch 72
Validation prc-auc = 0.455605
Epoch 73
Validation prc-auc = 0.463952
Epoch 74
Loss = 1.7012e-01, PNorm = 34.0884, GNorm = 0.6834, lr_0 = 8.9209e-04
Validation prc-auc = 0.447738
Epoch 75
Validation prc-auc = 0.451990
Epoch 76
Validation prc-auc = 0.437894
Epoch 77
Validation prc-auc = 0.434880
Epoch 78
Validation prc-auc = 0.445733
Epoch 79
Loss = 2.5806e-01, PNorm = 34.2018, GNorm = 3.3815, lr_0 = 8.8447e-04
Validation prc-auc = 0.445096
Epoch 80
Validation prc-auc = 0.426024
Epoch 81
Validation prc-auc = 0.422485
Epoch 82
Validation prc-auc = 0.435469
Epoch 83
Validation prc-auc = 0.439684
Epoch 84
Loss = 1.9865e-01, PNorm = 34.3109, GNorm = 1.8073, lr_0 = 8.7691e-04
Validation prc-auc = 0.444590
Epoch 85
Validation prc-auc = 0.469493
Epoch 86
Validation prc-auc = 0.466201
Epoch 87
Validation prc-auc = 0.465561
Epoch 88
Validation prc-auc = 0.475511
Epoch 89
Loss = 2.1029e-01, PNorm = 34.4255, GNorm = 1.2015, lr_0 = 8.6941e-04
Validation prc-auc = 0.468609
Epoch 90
Validation prc-auc = 0.454161
Epoch 91
Validation prc-auc = 0.442472
Epoch 92
Validation prc-auc = 0.477977
Epoch 93
Validation prc-auc = 0.457549
Epoch 94
Loss = 2.1312e-01, PNorm = 34.5343, GNorm = 2.7204, lr_0 = 8.6198e-04
Validation prc-auc = 0.462440
Epoch 95
Validation prc-auc = 0.468097
Epoch 96
Validation prc-auc = 0.436698
Epoch 97
Validation prc-auc = 0.422652
Epoch 98
Validation prc-auc = 0.409014
Epoch 99
Loss = 9.0765e-02, PNorm = 34.6283, GNorm = 0.8000, lr_0 = 8.5461e-04
Validation prc-auc = 0.427094
Epoch 100
Validation prc-auc = 0.437702
Epoch 101
Validation prc-auc = 0.460942
Epoch 102
Validation prc-auc = 0.460595
Epoch 103
Validation prc-auc = 0.459120
Epoch 104
Loss = 9.2631e-02, PNorm = 34.7252, GNorm = 1.1919, lr_0 = 8.4730e-04
Validation prc-auc = 0.441222
Epoch 105
Validation prc-auc = 0.440120
Epoch 106
Validation prc-auc = 0.439495
Epoch 107
Validation prc-auc = 0.465920
Epoch 108
Validation prc-auc = 0.464074
Epoch 109
Loss = 1.2003e-01, PNorm = 34.8131, GNorm = 1.6531, lr_0 = 8.4006e-04
Validation prc-auc = 0.471127
Epoch 110
Validation prc-auc = 0.449409
Epoch 111
Validation prc-auc = 0.408359
Epoch 112
Validation prc-auc = 0.425047
Epoch 113
Validation prc-auc = 0.421946
Epoch 114
Loss = 1.0390e-01, PNorm = 34.8998, GNorm = 1.1778, lr_0 = 8.3288e-04
Validation prc-auc = 0.453001
Epoch 115
Validation prc-auc = 0.456777
Epoch 116
Validation prc-auc = 0.453998
Epoch 117
Validation prc-auc = 0.442387
Epoch 118
Validation prc-auc = 0.453402
Epoch 119
Loss = 1.1879e-01, PNorm = 34.9749, GNorm = 5.8961, lr_0 = 8.2576e-04
Validation prc-auc = 0.434796
Epoch 120
Validation prc-auc = 0.443607
Epoch 121
Validation prc-auc = 0.460717
Epoch 122
Validation prc-auc = 0.453523
Epoch 123
Validation prc-auc = 0.441975
Epoch 124
Loss = 1.5383e-01, PNorm = 35.0505, GNorm = 1.8946, lr_0 = 8.1870e-04
Validation prc-auc = 0.441514
Epoch 125
Validation prc-auc = 0.436439
Epoch 126
Validation prc-auc = 0.435098
Epoch 127
Validation prc-auc = 0.416443
Epoch 128
Validation prc-auc = 0.430477
Epoch 129
Loss = 1.0222e-01, PNorm = 35.1242, GNorm = 1.6883, lr_0 = 8.1170e-04
Validation prc-auc = 0.432315
Epoch 130
Validation prc-auc = 0.440690
Epoch 131
Validation prc-auc = 0.444923
Epoch 132
Validation prc-auc = 0.449095
Epoch 133
Validation prc-auc = 0.455790
Epoch 134
Loss = 6.1231e-02, PNorm = 35.2053, GNorm = 0.9454, lr_0 = 8.0476e-04
Validation prc-auc = 0.462029
Epoch 135
Validation prc-auc = 0.461112
Epoch 136
Validation prc-auc = 0.459864
Epoch 137
Validation prc-auc = 0.459197
Epoch 138
Validation prc-auc = 0.457012
Epoch 139
Loss = 6.7337e-02, PNorm = 35.2774, GNorm = 0.7498, lr_0 = 7.9788e-04
Validation prc-auc = 0.446774
Epoch 140
Validation prc-auc = 0.447680
Epoch 141
Validation prc-auc = 0.430656
Epoch 142
Validation prc-auc = 0.435080
Epoch 143
Validation prc-auc = 0.426277
Epoch 144
Loss = 6.4821e-02, PNorm = 35.3390, GNorm = 1.4221, lr_0 = 7.9106e-04
Validation prc-auc = 0.435172
Epoch 145
Validation prc-auc = 0.464722
Epoch 146
Validation prc-auc = 0.461890
Epoch 147
Validation prc-auc = 0.436436
Epoch 148
Validation prc-auc = 0.429052
Epoch 149
Loss = 3.2914e-02, PNorm = 35.3888, GNorm = 1.2723, lr_0 = 7.8430e-04
Validation prc-auc = 0.428019
Epoch 150
Validation prc-auc = 0.432249
Epoch 151
Validation prc-auc = 0.447685
Epoch 152
Validation prc-auc = 0.449966
Epoch 153
Validation prc-auc = 0.451346
Epoch 154
Loss = 4.6856e-02, PNorm = 35.4363, GNorm = 0.9139, lr_0 = 7.7759e-04
Validation prc-auc = 0.457367
Epoch 155
Validation prc-auc = 0.441873
Epoch 156
Validation prc-auc = 0.421935
Epoch 157
Validation prc-auc = 0.453730
Epoch 158
Validation prc-auc = 0.450440
Epoch 159
Loss = 7.3336e-02, PNorm = 35.4822, GNorm = 0.7495, lr_0 = 7.7095e-04
Validation prc-auc = 0.450609
Epoch 160
Validation prc-auc = 0.452667
Epoch 161
Validation prc-auc = 0.460265
Epoch 162
Validation prc-auc = 0.450302
Epoch 163
Validation prc-auc = 0.449929
Epoch 164
Loss = 1.0793e-01, PNorm = 35.5284, GNorm = 1.3068, lr_0 = 7.6436e-04
Validation prc-auc = 0.452891
Epoch 165
Validation prc-auc = 0.456091
Epoch 166
Validation prc-auc = 0.454049
Epoch 167
Validation prc-auc = 0.449645
Epoch 168
Validation prc-auc = 0.446477
Epoch 169
Loss = 4.0119e-02, PNorm = 35.5855, GNorm = 0.7854, lr_0 = 7.5782e-04
Validation prc-auc = 0.454901
Epoch 170
Validation prc-auc = 0.451485
Epoch 171
Validation prc-auc = 0.428741
Epoch 172
Validation prc-auc = 0.414780
Epoch 173
Validation prc-auc = 0.381545
Epoch 174
Loss = 1.0894e-01, PNorm = 35.6310, GNorm = 0.8415, lr_0 = 7.5134e-04
Validation prc-auc = 0.401297
Epoch 175
Validation prc-auc = 0.409990
Epoch 176
Validation prc-auc = 0.421285
Epoch 177
Validation prc-auc = 0.421514
Epoch 178
Validation prc-auc = 0.441737
Epoch 179
Loss = 2.8670e-02, PNorm = 35.6752, GNorm = 1.2417, lr_0 = 7.4492e-04
Validation prc-auc = 0.447732
Epoch 180
Validation prc-auc = 0.456783
Epoch 181
Validation prc-auc = 0.452388
Epoch 182
Validation prc-auc = 0.451005
Epoch 183
Validation prc-auc = 0.451676
Epoch 184
Loss = 1.7264e-02, PNorm = 35.7146, GNorm = 0.3288, lr_0 = 7.3855e-04
Validation prc-auc = 0.451480
Epoch 185
Validation prc-auc = 0.449582
Epoch 186
Validation prc-auc = 0.449666
Epoch 187
Validation prc-auc = 0.441329
Epoch 188
Validation prc-auc = 0.445333
Epoch 189
Loss = 2.7031e-02, PNorm = 35.7524, GNorm = 0.5196, lr_0 = 7.3224e-04
Validation prc-auc = 0.467050
Epoch 190
Validation prc-auc = 0.439919
Epoch 191
Validation prc-auc = 0.415520
Epoch 192
Validation prc-auc = 0.391345
Epoch 193
Validation prc-auc = 0.421930
Epoch 194
Loss = 8.1551e-02, PNorm = 35.7850, GNorm = 1.1240, lr_0 = 7.2598e-04
Validation prc-auc = 0.423705
Epoch 195
Validation prc-auc = 0.429777
Epoch 196
Validation prc-auc = 0.443188
Epoch 197
Validation prc-auc = 0.467962
Epoch 198
Validation prc-auc = 0.442815
Epoch 199
Loss = 5.5461e-02, PNorm = 35.8348, GNorm = 1.6714, lr_0 = 7.1977e-04
Validation prc-auc = 0.443657
Epoch 200
Validation prc-auc = 0.446339
Epoch 201
Validation prc-auc = 0.453090
Epoch 202
Validation prc-auc = 0.447706
Epoch 203
Validation prc-auc = 0.443230
Epoch 204
Loss = 2.5074e-02, PNorm = 35.8837, GNorm = 0.2052, lr_0 = 7.1362e-04
Validation prc-auc = 0.446265
Epoch 205
Validation prc-auc = 0.448754
Epoch 206
Validation prc-auc = 0.448309
Epoch 207
Validation prc-auc = 0.423190
Epoch 208
Validation prc-auc = 0.422475
Epoch 209
Loss = 4.6681e-02, PNorm = 35.9282, GNorm = 0.4773, lr_0 = 7.0752e-04
Validation prc-auc = 0.444695
Epoch 210
Validation prc-auc = 0.444411
Epoch 211
Validation prc-auc = 0.448541
Epoch 212
Validation prc-auc = 0.448012
Epoch 213
Validation prc-auc = 0.445574
Epoch 214
Loss = 1.7689e-02, PNorm = 35.9712, GNorm = 0.7119, lr_0 = 7.0147e-04
Validation prc-auc = 0.442545
Epoch 215
Validation prc-auc = 0.453843
Epoch 216
Validation prc-auc = 0.463712
Epoch 217
Validation prc-auc = 0.462519
Epoch 218
Validation prc-auc = 0.450845
Epoch 219
Loss = 2.9721e-02, PNorm = 36.0034, GNorm = 1.1300, lr_0 = 6.9548e-04
Validation prc-auc = 0.460827
Epoch 220
Validation prc-auc = 0.464540
Epoch 221
Validation prc-auc = 0.463192
Epoch 222
Validation prc-auc = 0.446624
Epoch 223
Validation prc-auc = 0.446993
Epoch 224
Loss = 5.1107e-02, PNorm = 36.0389, GNorm = 1.3058, lr_0 = 6.8953e-04
Validation prc-auc = 0.427725
Epoch 225
Validation prc-auc = 0.426153
Epoch 226
Validation prc-auc = 0.445370
Epoch 227
Validation prc-auc = 0.435893
Epoch 228
Validation prc-auc = 0.452465
Epoch 229
Loss = 5.2806e-02, PNorm = 36.0722, GNorm = 1.7356, lr_0 = 6.8364e-04
Validation prc-auc = 0.454652
Epoch 230
Validation prc-auc = 0.452506
Epoch 231
Validation prc-auc = 0.441642
Epoch 232
Validation prc-auc = 0.441295
Epoch 233
Validation prc-auc = 0.442692
Epoch 234
Loss = 2.7219e-02, PNorm = 36.1030, GNorm = 0.9402, lr_0 = 6.7779e-04
Validation prc-auc = 0.447779
Epoch 235
Validation prc-auc = 0.439298
Epoch 236
Validation prc-auc = 0.414219
Epoch 237
Validation prc-auc = 0.390400
Epoch 238
Validation prc-auc = 0.414213
Epoch 239
Loss = 1.2337e-02, PNorm = 36.1343, GNorm = 0.2898, lr_0 = 6.7200e-04
Validation prc-auc = 0.425434
Epoch 240
Validation prc-auc = 0.444292
Epoch 241
Validation prc-auc = 0.444978
Epoch 242
Validation prc-auc = 0.434565
Epoch 243
Validation prc-auc = 0.446197
Epoch 244
Loss = 1.3687e-02, PNorm = 36.1629, GNorm = 0.5016, lr_0 = 6.6625e-04
Validation prc-auc = 0.440539
Epoch 245
Validation prc-auc = 0.439998
Epoch 246
Validation prc-auc = 0.438578
Epoch 247
Validation prc-auc = 0.437999
Epoch 248
Validation prc-auc = 0.445137
Epoch 249
Loss = 5.2471e-02, PNorm = 36.1870, GNorm = 1.6709, lr_0 = 6.6056e-04
Validation prc-auc = 0.439787
Epoch 250
Validation prc-auc = 0.429911
Epoch 251
Validation prc-auc = 0.410180
Epoch 252
Validation prc-auc = 0.418632
Epoch 253
Validation prc-auc = 0.437095
Epoch 254
Loss = 3.1862e-02, PNorm = 36.2183, GNorm = 0.7301, lr_0 = 6.5491e-04
Validation prc-auc = 0.435404
Epoch 255
Validation prc-auc = 0.414764
Epoch 256
Validation prc-auc = 0.404653
Epoch 257
Validation prc-auc = 0.415606
Epoch 258
Validation prc-auc = 0.420272
Epoch 259
Loss = 6.5990e-02, PNorm = 36.2443, GNorm = 3.6946, lr_0 = 6.4931e-04
Validation prc-auc = 0.397181
Epoch 260
Validation prc-auc = 0.384232
Epoch 261
Validation prc-auc = 0.343620
Epoch 262
Validation prc-auc = 0.373819
Epoch 263
Validation prc-auc = 0.390881
Epoch 264
Loss = 2.9411e-02, PNorm = 36.2714, GNorm = 0.6797, lr_0 = 6.4376e-04
Validation prc-auc = 0.434394
Epoch 265
Validation prc-auc = 0.410176
Epoch 266
Validation prc-auc = 0.398322
Epoch 267
Validation prc-auc = 0.408699
Epoch 268
Validation prc-auc = 0.425747
Epoch 269
Loss = 9.2027e-03, PNorm = 36.3026, GNorm = 0.4626, lr_0 = 6.3826e-04
Validation prc-auc = 0.435708
Epoch 270
Validation prc-auc = 0.435066
Epoch 271
Validation prc-auc = 0.428816
Epoch 272
Validation prc-auc = 0.426383
Epoch 273
Validation prc-auc = 0.443293
Epoch 274
Loss = 1.6144e-02, PNorm = 36.3275, GNorm = 1.6223, lr_0 = 6.3280e-04
Validation prc-auc = 0.443961
Epoch 275
Validation prc-auc = 0.448741
Epoch 276
Validation prc-auc = 0.441842
Epoch 277
Validation prc-auc = 0.441618
Epoch 278
Validation prc-auc = 0.440121
Epoch 279
Loss = 1.6104e-02, PNorm = 36.3531, GNorm = 0.6370, lr_0 = 6.2739e-04
Validation prc-auc = 0.433053
Epoch 280
Validation prc-auc = 0.428034
Epoch 281
Validation prc-auc = 0.411750
Epoch 282
Validation prc-auc = 0.412405
Epoch 283
Validation prc-auc = 0.425092
Epoch 284
Loss = 1.0408e-02, PNorm = 36.3766, GNorm = 0.4523, lr_0 = 6.2203e-04
Validation prc-auc = 0.422625
Epoch 285
Validation prc-auc = 0.420666
Epoch 286
Validation prc-auc = 0.412921
Epoch 287
Validation prc-auc = 0.408227
Epoch 288
Validation prc-auc = 0.408430
Epoch 289
Loss = 9.6611e-03, PNorm = 36.3982, GNorm = 0.6101, lr_0 = 6.1671e-04
Validation prc-auc = 0.404335
Epoch 290
Validation prc-auc = 0.402126
Epoch 291
Validation prc-auc = 0.401567
Epoch 292
Validation prc-auc = 0.400448
Epoch 293
Validation prc-auc = 0.414152
Epoch 294
Loss = 2.3205e-02, PNorm = 36.4166, GNorm = 2.5567, lr_0 = 6.1144e-04
Validation prc-auc = 0.413997
Epoch 295
Validation prc-auc = 0.383899
Epoch 296
Validation prc-auc = 0.393426
Epoch 297
Validation prc-auc = 0.435028
Epoch 298
Validation prc-auc = 0.425356
Epoch 299
Loss = 6.0462e-02, PNorm = 36.4399, GNorm = 3.1092, lr_0 = 6.0621e-04
Validation prc-auc = 0.414965
Model 0 best validation prc-auc = 0.496584 on epoch 68
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.546378
Ensemble test prc-auc = 0.546378
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.083088
Epoch 1
Validation prc-auc = 0.082550
Epoch 2
Validation prc-auc = 0.083835
Epoch 3
Validation prc-auc = 0.087195
Epoch 4
Loss = 7.3384e-01, PNorm = 32.8257, GNorm = 1.6774, lr_0 = 6.5000e-04
Validation prc-auc = 0.100791
Epoch 5
Validation prc-auc = 0.118181
Epoch 6
Validation prc-auc = 0.239016
Epoch 7
Validation prc-auc = 0.224688
Epoch 8
Validation prc-auc = 0.285222
Epoch 9
Loss = 5.7622e-01, PNorm = 32.8908, GNorm = 1.0836, lr_0 = 9.9743e-04
Validation prc-auc = 0.292942
Epoch 10
Validation prc-auc = 0.346654
Epoch 11
Validation prc-auc = 0.328819
Epoch 12
Validation prc-auc = 0.331066
Epoch 13
Validation prc-auc = 0.355392
Epoch 14
Loss = 5.2571e-01, PNorm = 32.9585, GNorm = 1.0856, lr_0 = 9.8890e-04
Validation prc-auc = 0.358868
Epoch 15
Validation prc-auc = 0.368542
Epoch 16
Validation prc-auc = 0.372978
Epoch 17
Validation prc-auc = 0.372492
Epoch 18
Validation prc-auc = 0.352195
Epoch 19
Loss = 5.0604e-01, PNorm = 33.0279, GNorm = 1.2049, lr_0 = 9.8045e-04
Validation prc-auc = 0.333277
Epoch 20
Validation prc-auc = 0.344899
Epoch 21
Validation prc-auc = 0.344934
Epoch 22
Validation prc-auc = 0.350774
Epoch 23
Validation prc-auc = 0.380661
Epoch 24
Loss = 5.0378e-01, PNorm = 33.1040, GNorm = 0.9912, lr_0 = 9.7207e-04
Validation prc-auc = 0.419826
Epoch 25
Validation prc-auc = 0.426082
Epoch 26
Validation prc-auc = 0.407226
Epoch 27
Validation prc-auc = 0.430579
Epoch 28
Validation prc-auc = 0.413565
Epoch 29
Loss = 4.4103e-01, PNorm = 33.1756, GNorm = 2.0519, lr_0 = 9.6376e-04
Validation prc-auc = 0.389525
Epoch 30
Validation prc-auc = 0.375602
Epoch 31
Validation prc-auc = 0.390781
Epoch 32
Validation prc-auc = 0.390009
Epoch 33
Validation prc-auc = 0.409170
Epoch 34
Loss = 4.4181e-01, PNorm = 33.2559, GNorm = 1.1861, lr_0 = 9.5552e-04
Validation prc-auc = 0.411382
Epoch 35
Validation prc-auc = 0.411266
Epoch 36
Validation prc-auc = 0.441462
Epoch 37
Validation prc-auc = 0.428425
Epoch 38
Validation prc-auc = 0.433427
Epoch 39
Loss = 4.2267e-01, PNorm = 33.3529, GNorm = 1.0708, lr_0 = 9.4735e-04
Validation prc-auc = 0.448132
Epoch 40
Validation prc-auc = 0.448171
Epoch 41
Validation prc-auc = 0.434376
Epoch 42
Validation prc-auc = 0.413795
Epoch 43
Validation prc-auc = 0.414714
Epoch 44
Loss = 3.6013e-01, PNorm = 33.4437, GNorm = 1.0249, lr_0 = 9.3925e-04
Validation prc-auc = 0.418871
Epoch 45
Validation prc-auc = 0.419628
Epoch 46
Validation prc-auc = 0.439620
Epoch 47
Validation prc-auc = 0.439629
Epoch 48
Validation prc-auc = 0.447776
Epoch 49
Loss = 3.1429e-01, PNorm = 33.5477, GNorm = 1.7846, lr_0 = 9.3122e-04
Validation prc-auc = 0.432911
Epoch 50
Validation prc-auc = 0.433905
Epoch 51
Validation prc-auc = 0.418403
Epoch 52
Validation prc-auc = 0.437047
Epoch 53
Validation prc-auc = 0.448673
Epoch 54
Loss = 3.8399e-01, PNorm = 33.6668, GNorm = 5.0248, lr_0 = 9.2326e-04
Validation prc-auc = 0.435521
Epoch 55
Validation prc-auc = 0.454142
Epoch 56
Validation prc-auc = 0.450959
Epoch 57
Validation prc-auc = 0.462275
Epoch 58
Validation prc-auc = 0.449867
Epoch 59
Loss = 2.6344e-01, PNorm = 33.7999, GNorm = 4.3091, lr_0 = 9.1537e-04
Validation prc-auc = 0.452625
Epoch 60
Validation prc-auc = 0.453270
Epoch 61
Validation prc-auc = 0.449859
Epoch 62
Validation prc-auc = 0.457612
Epoch 63
Validation prc-auc = 0.484591
Epoch 64
Loss = 2.3745e-01, PNorm = 33.9315, GNorm = 0.9827, lr_0 = 9.0754e-04
Validation prc-auc = 0.475390
Epoch 65
Validation prc-auc = 0.455898
Epoch 66
Validation prc-auc = 0.431800
Epoch 67
Validation prc-auc = 0.449196
Epoch 68
Validation prc-auc = 0.450248
Epoch 69
Loss = 2.0070e-01, PNorm = 34.0685, GNorm = 1.4396, lr_0 = 8.9978e-04
Validation prc-auc = 0.456367
Epoch 70
Validation prc-auc = 0.482212
Epoch 71
Validation prc-auc = 0.468558
Epoch 72
Validation prc-auc = 0.474345
Epoch 73
Validation prc-auc = 0.464741
Epoch 74
Loss = 2.0969e-01, PNorm = 34.1897, GNorm = 1.6126, lr_0 = 8.9209e-04
Validation prc-auc = 0.472274
Epoch 75
Validation prc-auc = 0.473817
Epoch 76
Validation prc-auc = 0.475788
Epoch 77
Validation prc-auc = 0.467840
Epoch 78
Validation prc-auc = 0.451998
Epoch 79
Loss = 1.7478e-01, PNorm = 34.2988, GNorm = 1.5589, lr_0 = 8.8447e-04
Validation prc-auc = 0.461277
Epoch 80
Validation prc-auc = 0.465329
Epoch 81
Validation prc-auc = 0.449711
Epoch 82
Validation prc-auc = 0.472148
Epoch 83
Validation prc-auc = 0.451411
Epoch 84
Loss = 2.3262e-01, PNorm = 34.4147, GNorm = 4.8746, lr_0 = 8.7691e-04
Validation prc-auc = 0.451444
Epoch 85
Validation prc-auc = 0.455585
Epoch 86
Validation prc-auc = 0.453870
Epoch 87
Validation prc-auc = 0.457837
Epoch 88
Validation prc-auc = 0.422287
Epoch 89
Loss = 2.2427e-01, PNorm = 34.5193, GNorm = 4.3545, lr_0 = 8.6941e-04
Validation prc-auc = 0.464842
Epoch 90
Validation prc-auc = 0.467087
Epoch 91
Validation prc-auc = 0.474561
Epoch 92
Validation prc-auc = 0.477236
Epoch 93
Validation prc-auc = 0.468494
Epoch 94
Loss = 1.5690e-01, PNorm = 34.6153, GNorm = 2.8578, lr_0 = 8.6198e-04
Validation prc-auc = 0.462448
Epoch 95
Validation prc-auc = 0.472298
Epoch 96
Validation prc-auc = 0.458478
Epoch 97
Validation prc-auc = 0.472018
Epoch 98
Validation prc-auc = 0.473069
Epoch 99
Loss = 1.4881e-01, PNorm = 34.7129, GNorm = 0.8849, lr_0 = 8.5461e-04
Validation prc-auc = 0.481868
Epoch 100
Validation prc-auc = 0.479645
Epoch 101
Validation prc-auc = 0.467622
Epoch 102
Validation prc-auc = 0.439894
Epoch 103
Validation prc-auc = 0.438495
Epoch 104
Loss = 1.5757e-01, PNorm = 34.7942, GNorm = 1.8453, lr_0 = 8.4730e-04
Validation prc-auc = 0.434376
Epoch 105
Validation prc-auc = 0.434053
Epoch 106
Validation prc-auc = 0.443187
Epoch 107
Validation prc-auc = 0.474679
Epoch 108
Validation prc-auc = 0.468130
Epoch 109
Loss = 9.2376e-02, PNorm = 34.8812, GNorm = 1.7426, lr_0 = 8.4006e-04
Validation prc-auc = 0.468900
Epoch 110
Validation prc-auc = 0.474016
Epoch 111
Validation prc-auc = 0.465233
Epoch 112
Validation prc-auc = 0.427096
Epoch 113
Validation prc-auc = 0.434884
Epoch 114
Loss = 9.1236e-02, PNorm = 34.9553, GNorm = 2.6760, lr_0 = 8.3288e-04
Validation prc-auc = 0.432698
Epoch 115
Validation prc-auc = 0.420159
Epoch 116
Validation prc-auc = 0.442701
Epoch 117
Validation prc-auc = 0.411865
Epoch 118
Validation prc-auc = 0.429585
Epoch 119
Loss = 1.2972e-01, PNorm = 35.0253, GNorm = 3.4143, lr_0 = 8.2576e-04
Validation prc-auc = 0.483815
Epoch 120
Validation prc-auc = 0.480357
Epoch 121
Validation prc-auc = 0.451968
Epoch 122
Validation prc-auc = 0.438908
Epoch 123
Validation prc-auc = 0.417296
Epoch 124
Loss = 1.6798e-01, PNorm = 35.0918, GNorm = 1.4747, lr_0 = 8.1870e-04
Validation prc-auc = 0.425019
Epoch 125
Validation prc-auc = 0.426310
Epoch 126
Validation prc-auc = 0.446511
Epoch 127
Validation prc-auc = 0.458965
Epoch 128
Validation prc-auc = 0.460910
Epoch 129
Loss = 7.6427e-02, PNorm = 35.1822, GNorm = 0.6097, lr_0 = 8.1170e-04
Validation prc-auc = 0.455222
Epoch 130
Validation prc-auc = 0.457515
Epoch 131
Validation prc-auc = 0.466107
Epoch 132
Validation prc-auc = 0.469844
Epoch 133
Validation prc-auc = 0.464173
Epoch 134
Loss = 7.6294e-02, PNorm = 35.2546, GNorm = 0.4767, lr_0 = 8.0476e-04
Validation prc-auc = 0.452679
Epoch 135
Validation prc-auc = 0.446496
Epoch 136
Validation prc-auc = 0.434277
Epoch 137
Validation prc-auc = 0.416040
Epoch 138
Validation prc-auc = 0.411379
Epoch 139
Loss = 2.7709e-02, PNorm = 35.3094, GNorm = 0.4605, lr_0 = 7.9788e-04
Validation prc-auc = 0.411346
Epoch 140
Validation prc-auc = 0.422902
Epoch 141
Validation prc-auc = 0.427169
Epoch 142
Validation prc-auc = 0.426803
Epoch 143
Validation prc-auc = 0.439336
Epoch 144
Loss = 1.1512e-01, PNorm = 35.3602, GNorm = 1.9015, lr_0 = 7.9106e-04
Validation prc-auc = 0.479960
Epoch 145
Validation prc-auc = 0.456662
Epoch 146
Validation prc-auc = 0.434266
Epoch 147
Validation prc-auc = 0.451558
Epoch 148
Validation prc-auc = 0.449388
Epoch 149
Loss = 6.4691e-02, PNorm = 35.4016, GNorm = 1.6989, lr_0 = 7.8430e-04
Validation prc-auc = 0.443383
Epoch 150
Validation prc-auc = 0.448874
Epoch 151
Validation prc-auc = 0.451190
Epoch 152
Validation prc-auc = 0.451592
Epoch 153
Validation prc-auc = 0.455518
Epoch 154
Loss = 4.3349e-02, PNorm = 35.4480, GNorm = 1.5382, lr_0 = 7.7759e-04
Validation prc-auc = 0.449227
Epoch 155
Validation prc-auc = 0.469232
Epoch 156
Validation prc-auc = 0.466112
Epoch 157
Validation prc-auc = 0.460129
Epoch 158
Validation prc-auc = 0.456035
Epoch 159
Loss = 5.9675e-02, PNorm = 35.4875, GNorm = 0.4391, lr_0 = 7.7095e-04
Validation prc-auc = 0.447002
Epoch 160
Validation prc-auc = 0.444601
Epoch 161
Validation prc-auc = 0.448932
Epoch 162
Validation prc-auc = 0.466243
Epoch 163
Validation prc-auc = 0.465117
Epoch 164
Loss = 5.9431e-02, PNorm = 35.5271, GNorm = 1.7715, lr_0 = 7.6436e-04
Validation prc-auc = 0.440337
Epoch 165
Validation prc-auc = 0.437150
Epoch 166
Validation prc-auc = 0.439050
Epoch 167
Validation prc-auc = 0.427226
Epoch 168
Validation prc-auc = 0.439670
Epoch 169
Loss = 6.6731e-02, PNorm = 35.5680, GNorm = 4.9501, lr_0 = 7.5782e-04
Validation prc-auc = 0.436873
Epoch 170
Validation prc-auc = 0.419462
Epoch 171
Validation prc-auc = 0.439562
Epoch 172
Validation prc-auc = 0.443524
Epoch 173
Validation prc-auc = 0.437813
Epoch 174
Loss = 3.7469e-02, PNorm = 35.6131, GNorm = 1.5186, lr_0 = 7.5134e-04
Validation prc-auc = 0.437339
Epoch 175
Validation prc-auc = 0.471241
Epoch 176
Validation prc-auc = 0.465884
Epoch 177
Validation prc-auc = 0.453565
Epoch 178
Validation prc-auc = 0.430629
Epoch 179
Loss = 3.8339e-02, PNorm = 35.6682, GNorm = 0.6586, lr_0 = 7.4492e-04
Validation prc-auc = 0.416839
Epoch 180
Validation prc-auc = 0.374322
Epoch 181
Validation prc-auc = 0.384914
Epoch 182
Validation prc-auc = 0.448952
Epoch 183
Validation prc-auc = 0.429849
Epoch 184
Loss = 5.5273e-02, PNorm = 35.7161, GNorm = 2.4283, lr_0 = 7.3855e-04
Validation prc-auc = 0.437630
Epoch 185
Validation prc-auc = 0.456324
Epoch 186
Validation prc-auc = 0.454895
Epoch 187
Validation prc-auc = 0.455105
Epoch 188
Validation prc-auc = 0.460544
Epoch 189
Loss = 8.1532e-02, PNorm = 35.7649, GNorm = 2.4653, lr_0 = 7.3224e-04
Validation prc-auc = 0.450103
Epoch 190
Validation prc-auc = 0.435378
Epoch 191
Validation prc-auc = 0.436301
Epoch 192
Validation prc-auc = 0.443788
Epoch 193
Validation prc-auc = 0.431823
Epoch 194
Loss = 6.5285e-02, PNorm = 35.8099, GNorm = 3.1397, lr_0 = 7.2598e-04
Validation prc-auc = 0.424151
Epoch 195
Validation prc-auc = 0.416470
Epoch 196
Validation prc-auc = 0.416475
Epoch 197
Validation prc-auc = 0.410903
Epoch 198
Validation prc-auc = 0.407473
Epoch 199
Loss = 4.4039e-02, PNorm = 35.8479, GNorm = 0.3679, lr_0 = 7.1977e-04
Validation prc-auc = 0.408302
Epoch 200
Validation prc-auc = 0.399117
Epoch 201
Validation prc-auc = 0.392105
Epoch 202
Validation prc-auc = 0.379026
Epoch 203
Validation prc-auc = 0.355763
Epoch 204
Loss = 1.6900e-02, PNorm = 35.8900, GNorm = 0.4627, lr_0 = 7.1362e-04
Validation prc-auc = 0.367242
Epoch 205
Validation prc-auc = 0.385374
Epoch 206
Validation prc-auc = 0.388118
Epoch 207
Validation prc-auc = 0.383807
Epoch 208
Validation prc-auc = 0.387398
Epoch 209
Loss = 1.4467e-02, PNorm = 35.9330, GNorm = 0.6941, lr_0 = 7.0752e-04
Validation prc-auc = 0.417571
Epoch 210
Validation prc-auc = 0.426986
Epoch 211
Validation prc-auc = 0.405087
Epoch 212
Validation prc-auc = 0.430385
Epoch 213
Validation prc-auc = 0.440945
Epoch 214
Loss = 4.3206e-02, PNorm = 35.9705, GNorm = 4.3468, lr_0 = 7.0147e-04
Validation prc-auc = 0.419137
Epoch 215
Validation prc-auc = 0.395953
Epoch 216
Validation prc-auc = 0.410797
Epoch 217
Validation prc-auc = 0.418062
Epoch 218
Validation prc-auc = 0.416072
Epoch 219
Loss = 7.0507e-02, PNorm = 36.0047, GNorm = 1.4214, lr_0 = 6.9548e-04
Validation prc-auc = 0.419114
Epoch 220
Validation prc-auc = 0.432630
Epoch 221
Validation prc-auc = 0.446328
Epoch 222
Validation prc-auc = 0.443498
Epoch 223
Validation prc-auc = 0.445950
Epoch 224
Loss = 5.1216e-02, PNorm = 36.0446, GNorm = 0.6576, lr_0 = 6.8953e-04
Validation prc-auc = 0.441266
Epoch 225
Validation prc-auc = 0.435202
Epoch 226
Validation prc-auc = 0.404703
Epoch 227
Validation prc-auc = 0.424243
Epoch 228
Validation prc-auc = 0.439987
Epoch 229
Loss = 3.5356e-02, PNorm = 36.0844, GNorm = 1.9184, lr_0 = 6.8364e-04
Validation prc-auc = 0.413033
Epoch 230
Validation prc-auc = 0.440520
Epoch 231
Validation prc-auc = 0.435905
Epoch 232
Validation prc-auc = 0.433103
Epoch 233
Validation prc-auc = 0.434914
Epoch 234
Loss = 2.3828e-02, PNorm = 36.1220, GNorm = 1.0676, lr_0 = 6.7779e-04
Validation prc-auc = 0.437042
Epoch 235
Validation prc-auc = 0.432349
Epoch 236
Validation prc-auc = 0.426150
Epoch 237
Validation prc-auc = 0.423851
Epoch 238
Validation prc-auc = 0.421749
Epoch 239
Loss = 2.1886e-02, PNorm = 36.1552, GNorm = 0.5191, lr_0 = 6.7200e-04
Validation prc-auc = 0.430836
Epoch 240
Validation prc-auc = 0.429189
Epoch 241
Validation prc-auc = 0.431873
Epoch 242
Validation prc-auc = 0.436054
Epoch 243
Validation prc-auc = 0.442026
Epoch 244
Loss = 1.4325e-02, PNorm = 36.1876, GNorm = 0.9458, lr_0 = 6.6625e-04
Validation prc-auc = 0.444775
Epoch 245
Validation prc-auc = 0.435840
Epoch 246
Validation prc-auc = 0.422617
Epoch 247
Validation prc-auc = 0.423958
Epoch 248
Validation prc-auc = 0.425691
Epoch 249
Loss = 3.6322e-02, PNorm = 36.2149, GNorm = 0.2149, lr_0 = 6.6056e-04
Validation prc-auc = 0.414605
Epoch 250
Validation prc-auc = 0.373975
Epoch 251
Validation prc-auc = 0.371294
Epoch 252
Validation prc-auc = 0.379314
Epoch 253
Validation prc-auc = 0.395089
Epoch 254
Loss = 1.6988e-02, PNorm = 36.2357, GNorm = 0.7618, lr_0 = 6.5491e-04
Validation prc-auc = 0.401384
Epoch 255
Validation prc-auc = 0.410382
Epoch 256
Validation prc-auc = 0.420621
Epoch 257
Validation prc-auc = 0.420337
Epoch 258
Validation prc-auc = 0.422770
Epoch 259
Loss = 7.2738e-03, PNorm = 36.2570, GNorm = 0.4233, lr_0 = 6.4931e-04
Validation prc-auc = 0.429640
Epoch 260
Validation prc-auc = 0.438872
Epoch 261
Validation prc-auc = 0.460913
Epoch 262
Validation prc-auc = 0.459590
Epoch 263
Validation prc-auc = 0.444243
Epoch 264
Loss = 1.7769e-02, PNorm = 36.2760, GNorm = 0.0957, lr_0 = 6.4376e-04
Validation prc-auc = 0.418825
Epoch 265
Validation prc-auc = 0.417103
Epoch 266
Validation prc-auc = 0.409800
Epoch 267
Validation prc-auc = 0.419421
Epoch 268
Validation prc-auc = 0.420020
Epoch 269
Loss = 6.8820e-03, PNorm = 36.2966, GNorm = 0.1645, lr_0 = 6.3826e-04
Validation prc-auc = 0.411165
Epoch 270
Validation prc-auc = 0.413759
Epoch 271
Validation prc-auc = 0.429054
Epoch 272
Validation prc-auc = 0.427654
Epoch 273
Validation prc-auc = 0.423659
Epoch 274
Loss = 3.8824e-03, PNorm = 36.3181, GNorm = 0.1099, lr_0 = 6.3280e-04
Validation prc-auc = 0.426616
Epoch 275
Validation prc-auc = 0.421092
Epoch 276
Validation prc-auc = 0.423910
Epoch 277
Validation prc-auc = 0.415918
Epoch 278
Validation prc-auc = 0.410459
Epoch 279
Loss = 1.8790e-02, PNorm = 36.3372, GNorm = 1.9121, lr_0 = 6.2739e-04
Validation prc-auc = 0.410876
Epoch 280
Validation prc-auc = 0.418935
Epoch 281
Validation prc-auc = 0.409873
Epoch 282
Validation prc-auc = 0.402029
Epoch 283
Validation prc-auc = 0.418378
Epoch 284
Loss = 4.0532e-03, PNorm = 36.3590, GNorm = 0.2391, lr_0 = 6.2203e-04
Validation prc-auc = 0.431734
Epoch 285
Validation prc-auc = 0.434811
Epoch 286
Validation prc-auc = 0.444130
Epoch 287
Validation prc-auc = 0.434764
Epoch 288
Validation prc-auc = 0.429359
Epoch 289
Loss = 7.9186e-03, PNorm = 36.3788, GNorm = 0.7462, lr_0 = 6.1671e-04
Validation prc-auc = 0.431787
Epoch 290
Validation prc-auc = 0.431875
Epoch 291
Validation prc-auc = 0.428815
Epoch 292
Validation prc-auc = 0.427596
Epoch 293
Validation prc-auc = 0.435402
Epoch 294
Loss = 1.2827e-02, PNorm = 36.3990, GNorm = 1.7911, lr_0 = 6.1144e-04
Validation prc-auc = 0.433341
Epoch 295
Validation prc-auc = 0.432566
Epoch 296
Validation prc-auc = 0.421053
Epoch 297
Validation prc-auc = 0.407744
Epoch 298
Validation prc-auc = 0.422382
Epoch 299
Loss = 1.2964e-02, PNorm = 36.4207, GNorm = 0.6689, lr_0 = 6.0621e-04
Validation prc-auc = 0.430690
Model 0 best validation prc-auc = 0.484591 on epoch 63
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.558838
Ensemble test prc-auc = 0.558838
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.082472
Epoch 1
Validation prc-auc = 0.081116
Epoch 2
Validation prc-auc = 0.081062
Epoch 3
Validation prc-auc = 0.083177
Epoch 4
Loss = 7.9338e-01, PNorm = 32.8254, GNorm = 2.4352, lr_0 = 6.5000e-04
Validation prc-auc = 0.091993
Epoch 5
Validation prc-auc = 0.147145
Epoch 6
Validation prc-auc = 0.267808
Epoch 7
Validation prc-auc = 0.230604
Epoch 8
Validation prc-auc = 0.331403
Epoch 9
Loss = 6.8535e-01, PNorm = 32.8880, GNorm = 2.7407, lr_0 = 9.9743e-04
Validation prc-auc = 0.279843
Epoch 10
Validation prc-auc = 0.290163
Epoch 11
Validation prc-auc = 0.323951
Epoch 12
Validation prc-auc = 0.305725
Epoch 13
Validation prc-auc = 0.350705
Epoch 14
Loss = 5.1022e-01, PNorm = 32.9537, GNorm = 1.9751, lr_0 = 9.8890e-04
Validation prc-auc = 0.358280
Epoch 15
Validation prc-auc = 0.367166
Epoch 16
Validation prc-auc = 0.371577
Epoch 17
Validation prc-auc = 0.377181
Epoch 18
Validation prc-auc = 0.323277
Epoch 19
Loss = 4.9031e-01, PNorm = 33.0218, GNorm = 1.9103, lr_0 = 9.8045e-04
Validation prc-auc = 0.328589
Epoch 20
Validation prc-auc = 0.372916
Epoch 21
Validation prc-auc = 0.366170
Epoch 22
Validation prc-auc = 0.418082
Epoch 23
Validation prc-auc = 0.402744
Epoch 24
Loss = 4.5547e-01, PNorm = 33.0839, GNorm = 1.1469, lr_0 = 9.7207e-04
Validation prc-auc = 0.404188
Epoch 25
Validation prc-auc = 0.414679
Epoch 26
Validation prc-auc = 0.410255
Epoch 27
Validation prc-auc = 0.412333
Epoch 28
Validation prc-auc = 0.416150
Epoch 29
Loss = 4.9540e-01, PNorm = 33.1610, GNorm = 0.9969, lr_0 = 9.6376e-04
Validation prc-auc = 0.421304
Epoch 30
Validation prc-auc = 0.437610
Epoch 31
Validation prc-auc = 0.433674
Epoch 32
Validation prc-auc = 0.439689
Epoch 33
Validation prc-auc = 0.442244
Epoch 34
Loss = 4.1460e-01, PNorm = 33.2431, GNorm = 2.1089, lr_0 = 9.5552e-04
Validation prc-auc = 0.450004
Epoch 35
Validation prc-auc = 0.442233
Epoch 36
Validation prc-auc = 0.454842
Epoch 37
Validation prc-auc = 0.441776
Epoch 38
Validation prc-auc = 0.442198
Epoch 39
Loss = 4.4197e-01, PNorm = 33.3405, GNorm = 3.4188, lr_0 = 9.4735e-04
Validation prc-auc = 0.436178
Epoch 40
Validation prc-auc = 0.416453
Epoch 41
Validation prc-auc = 0.411737
Epoch 42
Validation prc-auc = 0.436709
Epoch 43
Validation prc-auc = 0.441640
Epoch 44
Loss = 4.3727e-01, PNorm = 33.4437, GNorm = 3.5769, lr_0 = 9.3925e-04
Validation prc-auc = 0.443477
Epoch 45
Validation prc-auc = 0.442088
Epoch 46
Validation prc-auc = 0.433951
Epoch 47
Validation prc-auc = 0.457169
Epoch 48
Validation prc-auc = 0.443690
Epoch 49
Loss = 3.6169e-01, PNorm = 33.5584, GNorm = 5.2449, lr_0 = 9.3122e-04
Validation prc-auc = 0.455960
Epoch 50
Validation prc-auc = 0.468142
Epoch 51
Validation prc-auc = 0.447392
Epoch 52
Validation prc-auc = 0.449086
Epoch 53
Validation prc-auc = 0.451326
Epoch 54
Loss = 3.5032e-01, PNorm = 33.6700, GNorm = 2.9060, lr_0 = 9.2326e-04
Validation prc-auc = 0.459583
Epoch 55
Validation prc-auc = 0.459191
Epoch 56
Validation prc-auc = 0.473952
Epoch 57
Validation prc-auc = 0.477197
Epoch 58
Validation prc-auc = 0.476599
Epoch 59
Loss = 2.9731e-01, PNorm = 33.7914, GNorm = 0.7372, lr_0 = 9.1537e-04
Validation prc-auc = 0.458674
Epoch 60
Validation prc-auc = 0.468044
Epoch 61
Validation prc-auc = 0.472356
Epoch 62
Validation prc-auc = 0.477580
Epoch 63
Validation prc-auc = 0.457747
Epoch 64
Loss = 2.2764e-01, PNorm = 33.9138, GNorm = 2.9861, lr_0 = 9.0754e-04
Validation prc-auc = 0.447179
Epoch 65
Validation prc-auc = 0.453023
Epoch 66
Validation prc-auc = 0.457198
Epoch 67
Validation prc-auc = 0.486197
Epoch 68
Validation prc-auc = 0.463661
Epoch 69
Loss = 2.2459e-01, PNorm = 34.0387, GNorm = 3.4726, lr_0 = 8.9978e-04
Validation prc-auc = 0.482511
Epoch 70
Validation prc-auc = 0.437613
Epoch 71
Validation prc-auc = 0.405915
Epoch 72
Validation prc-auc = 0.422354
Epoch 73
Validation prc-auc = 0.433097
Epoch 74
Loss = 1.6932e-01, PNorm = 34.1422, GNorm = 0.8578, lr_0 = 8.9209e-04
Validation prc-auc = 0.432146
Epoch 75
Validation prc-auc = 0.463824
Epoch 76
Validation prc-auc = 0.463191
Epoch 77
Validation prc-auc = 0.426776
Epoch 78
Validation prc-auc = 0.432056
Epoch 79
Loss = 2.3767e-01, PNorm = 34.2536, GNorm = 2.1394, lr_0 = 8.8447e-04
Validation prc-auc = 0.448532
Epoch 80
Validation prc-auc = 0.428735
Epoch 81
Validation prc-auc = 0.415863
Epoch 82
Validation prc-auc = 0.428485
Epoch 83
Validation prc-auc = 0.439255
Epoch 84
Loss = 2.9590e-01, PNorm = 34.3537, GNorm = 1.2683, lr_0 = 8.7691e-04
Validation prc-auc = 0.430787
Epoch 85
Validation prc-auc = 0.431099
Epoch 86
Validation prc-auc = 0.432962
Epoch 87
Validation prc-auc = 0.451538
Epoch 88
Validation prc-auc = 0.451456
Epoch 89
Loss = 1.5618e-01, PNorm = 34.4652, GNorm = 1.0130, lr_0 = 8.6941e-04
Validation prc-auc = 0.452734
Epoch 90
Validation prc-auc = 0.444730
Epoch 91
Validation prc-auc = 0.446369
Epoch 92
Validation prc-auc = 0.450823
Epoch 93
Validation prc-auc = 0.429635
Epoch 94
Loss = 1.7246e-01, PNorm = 34.5651, GNorm = 2.9162, lr_0 = 8.6198e-04
Validation prc-auc = 0.424850
Epoch 95
Validation prc-auc = 0.396069
Epoch 96
Validation prc-auc = 0.417490
Epoch 97
Validation prc-auc = 0.420301
Epoch 98
Validation prc-auc = 0.430737
Epoch 99
Loss = 1.6327e-01, PNorm = 34.6518, GNorm = 1.4838, lr_0 = 8.5461e-04
Validation prc-auc = 0.422661
Epoch 100
Validation prc-auc = 0.423249
Epoch 101
Validation prc-auc = 0.420116
Epoch 102
Validation prc-auc = 0.417960
Epoch 103
Validation prc-auc = 0.440035
Epoch 104
Loss = 1.6098e-01, PNorm = 34.7353, GNorm = 1.5998, lr_0 = 8.4730e-04
Validation prc-auc = 0.439227
Epoch 105
Validation prc-auc = 0.428085
Epoch 106
Validation prc-auc = 0.427359
Epoch 107
Validation prc-auc = 0.430026
Epoch 108
Validation prc-auc = 0.434441
Epoch 109
Loss = 1.1871e-01, PNorm = 34.8219, GNorm = 1.7667, lr_0 = 8.4006e-04
Validation prc-auc = 0.433562
Epoch 110
Validation prc-auc = 0.440761
Epoch 111
Validation prc-auc = 0.442576
Epoch 112
Validation prc-auc = 0.422302
Epoch 113
Validation prc-auc = 0.422401
Epoch 114
Loss = 9.4571e-02, PNorm = 34.9011, GNorm = 1.6369, lr_0 = 8.3288e-04
Validation prc-auc = 0.416467
Epoch 115
Validation prc-auc = 0.420799
Epoch 116
Validation prc-auc = 0.350466
Epoch 117
Validation prc-auc = 0.404724
Epoch 118
Validation prc-auc = 0.400511
Epoch 119
Loss = 1.4115e-01, PNorm = 34.9686, GNorm = 2.3580, lr_0 = 8.2576e-04
Validation prc-auc = 0.395390
Epoch 120
Validation prc-auc = 0.415146
Epoch 121
Validation prc-auc = 0.430290
Epoch 122
Validation prc-auc = 0.480998
Epoch 123
Validation prc-auc = 0.460971
Epoch 124
Loss = 8.9902e-02, PNorm = 35.0459, GNorm = 0.4153, lr_0 = 8.1870e-04
Validation prc-auc = 0.437099
Epoch 125
Validation prc-auc = 0.434075
Epoch 126
Validation prc-auc = 0.435804
Epoch 127
Validation prc-auc = 0.439284
Epoch 128
Validation prc-auc = 0.435989
Epoch 129
Loss = 6.7753e-02, PNorm = 35.1272, GNorm = 0.6910, lr_0 = 8.1170e-04
Validation prc-auc = 0.426468
Epoch 130
Validation prc-auc = 0.430362
Epoch 131
Validation prc-auc = 0.442578
Epoch 132
Validation prc-auc = 0.430867
Epoch 133
Validation prc-auc = 0.427970
Epoch 134
Loss = 5.2607e-02, PNorm = 35.2007, GNorm = 1.9149, lr_0 = 8.0476e-04
Validation prc-auc = 0.426889
Epoch 135
Validation prc-auc = 0.434079
Epoch 136
Validation prc-auc = 0.430950
Epoch 137
Validation prc-auc = 0.417843
Epoch 138
Validation prc-auc = 0.425279
Epoch 139
Loss = 1.1210e-01, PNorm = 35.2665, GNorm = 0.8445, lr_0 = 7.9788e-04
Validation prc-auc = 0.447988
Epoch 140
Validation prc-auc = 0.437641
Epoch 141
Validation prc-auc = 0.395084
Epoch 142
Validation prc-auc = 0.384675
Epoch 143
Validation prc-auc = 0.387560
Epoch 144
Loss = 1.4345e-01, PNorm = 35.3367, GNorm = 2.4269, lr_0 = 7.9106e-04
Validation prc-auc = 0.415350
Epoch 145
Validation prc-auc = 0.421558
Epoch 146
Validation prc-auc = 0.421629
Epoch 147
Validation prc-auc = 0.417826
Epoch 148
Validation prc-auc = 0.430207
Epoch 149
Loss = 5.1082e-02, PNorm = 35.4108, GNorm = 1.2766, lr_0 = 7.8430e-04
Validation prc-auc = 0.432018
Epoch 150
Validation prc-auc = 0.440665
Epoch 151
Validation prc-auc = 0.419191
Epoch 152
Validation prc-auc = 0.419359
Epoch 153
Validation prc-auc = 0.449128
Epoch 154
Loss = 7.1568e-02, PNorm = 35.4670, GNorm = 2.2228, lr_0 = 7.7759e-04
Validation prc-auc = 0.447263
Epoch 155
Validation prc-auc = 0.414665
Epoch 156
Validation prc-auc = 0.414685
Epoch 157
Validation prc-auc = 0.415407
Epoch 158
Validation prc-auc = 0.418978
Epoch 159
Loss = 4.5531e-02, PNorm = 35.5138, GNorm = 0.8510, lr_0 = 7.7095e-04
Validation prc-auc = 0.420442
Epoch 160
Validation prc-auc = 0.423286
Epoch 161
Validation prc-auc = 0.427878
Epoch 162
Validation prc-auc = 0.438858
Epoch 163
Validation prc-auc = 0.442196
Epoch 164
Loss = 8.9487e-02, PNorm = 35.5565, GNorm = 2.1111, lr_0 = 7.6436e-04
Validation prc-auc = 0.441858
Epoch 165
Validation prc-auc = 0.412437
Epoch 166
Validation prc-auc = 0.409399
Epoch 167
Validation prc-auc = 0.407125
Epoch 168
Validation prc-auc = 0.400427
Epoch 169
Loss = 5.9092e-02, PNorm = 35.5920, GNorm = 0.9420, lr_0 = 7.5782e-04
Validation prc-auc = 0.421523
Epoch 170
Validation prc-auc = 0.402860
Epoch 171
Validation prc-auc = 0.400859
Epoch 172
Validation prc-auc = 0.426505
Epoch 173
Validation prc-auc = 0.436800
Epoch 174
Loss = 6.6616e-02, PNorm = 35.6321, GNorm = 1.6538, lr_0 = 7.5134e-04
Validation prc-auc = 0.413575
Epoch 175
Validation prc-auc = 0.394673
Epoch 176
Validation prc-auc = 0.399861
Epoch 177
Validation prc-auc = 0.410084
Epoch 178
Validation prc-auc = 0.403724
Epoch 179
Loss = 3.3994e-02, PNorm = 35.6714, GNorm = 0.4540, lr_0 = 7.4492e-04
Validation prc-auc = 0.391997
Epoch 180
Validation prc-auc = 0.408038
Epoch 181
Validation prc-auc = 0.421724
Epoch 182
Validation prc-auc = 0.423487
Epoch 183
Validation prc-auc = 0.422787
Epoch 184
Loss = 6.4147e-02, PNorm = 35.7120, GNorm = 0.5094, lr_0 = 7.3855e-04
Validation prc-auc = 0.444633
Epoch 185
Validation prc-auc = 0.417554
Epoch 186
Validation prc-auc = 0.427431
Epoch 187
Validation prc-auc = 0.389533
Epoch 188
Validation prc-auc = 0.386196
Epoch 189
Loss = 4.2954e-02, PNorm = 35.7511, GNorm = 1.0021, lr_0 = 7.3224e-04
Validation prc-auc = 0.376681
Epoch 190
Validation prc-auc = 0.373742
Epoch 191
Validation prc-auc = 0.377356
Epoch 192
Validation prc-auc = 0.417313
Epoch 193
Validation prc-auc = 0.415024
Epoch 194
Loss = 2.9933e-02, PNorm = 35.7928, GNorm = 2.2315, lr_0 = 7.2598e-04
Validation prc-auc = 0.415166
Epoch 195
Validation prc-auc = 0.468329
Epoch 196
Validation prc-auc = 0.438982
Epoch 197
Validation prc-auc = 0.380748
Epoch 198
Validation prc-auc = 0.373539
Epoch 199
Loss = 9.4404e-02, PNorm = 35.8321, GNorm = 0.5424, lr_0 = 7.1977e-04
Validation prc-auc = 0.390267
Epoch 200
Validation prc-auc = 0.403386
Epoch 201
Validation prc-auc = 0.418750
Epoch 202
Validation prc-auc = 0.421260
Epoch 203
Validation prc-auc = 0.425239
Epoch 204
Loss = 3.4967e-02, PNorm = 35.8846, GNorm = 0.3313, lr_0 = 7.1362e-04
Validation prc-auc = 0.431598
Epoch 205
Validation prc-auc = 0.445072
Epoch 206
Validation prc-auc = 0.446665
Epoch 207
Validation prc-auc = 0.442360
Epoch 208
Validation prc-auc = 0.439503
Epoch 209
Loss = 2.8111e-02, PNorm = 35.9295, GNorm = 0.3108, lr_0 = 7.0752e-04
Validation prc-auc = 0.436111
Epoch 210
Validation prc-auc = 0.434584
Epoch 211
Validation prc-auc = 0.421390
Epoch 212
Validation prc-auc = 0.420737
Epoch 213
Validation prc-auc = 0.408820
Epoch 214
Loss = 3.4188e-02, PNorm = 35.9622, GNorm = 0.5607, lr_0 = 7.0147e-04
Validation prc-auc = 0.398265
Epoch 215
Validation prc-auc = 0.392561
Epoch 216
Validation prc-auc = 0.381825
Epoch 217
Validation prc-auc = 0.383013
Epoch 218
Validation prc-auc = 0.374716
Epoch 219
Loss = 4.5569e-02, PNorm = 35.9954, GNorm = 2.1666, lr_0 = 6.9548e-04
Validation prc-auc = 0.392991
Epoch 220
Validation prc-auc = 0.421147
Epoch 221
Validation prc-auc = 0.405013
Epoch 222
Validation prc-auc = 0.387883
Epoch 223
Validation prc-auc = 0.403158
Epoch 224
Loss = 2.8024e-02, PNorm = 36.0307, GNorm = 0.8947, lr_0 = 6.8953e-04
Validation prc-auc = 0.423406
Epoch 225
Validation prc-auc = 0.399606
Epoch 226
Validation prc-auc = 0.400438
Epoch 227
Validation prc-auc = 0.396348
Epoch 228
Validation prc-auc = 0.395029
Epoch 229
Loss = 5.0471e-02, PNorm = 36.0636, GNorm = 2.3103, lr_0 = 6.8364e-04
Validation prc-auc = 0.399407
Epoch 230
Validation prc-auc = 0.405174
Epoch 231
Validation prc-auc = 0.409753
Epoch 232
Validation prc-auc = 0.419967
Epoch 233
Validation prc-auc = 0.406228
Epoch 234
Loss = 1.9455e-02, PNorm = 36.1064, GNorm = 0.4813, lr_0 = 6.7779e-04
Validation prc-auc = 0.404308
Epoch 235
Validation prc-auc = 0.405107
Epoch 236
Validation prc-auc = 0.408034
Epoch 237
Validation prc-auc = 0.411200
Epoch 238
Validation prc-auc = 0.408453
Epoch 239
Loss = 2.3205e-02, PNorm = 36.1382, GNorm = 0.3518, lr_0 = 6.7200e-04
Validation prc-auc = 0.400092
Epoch 240
Validation prc-auc = 0.398199
Epoch 241
Validation prc-auc = 0.398522
Epoch 242
Validation prc-auc = 0.397523
Epoch 243
Validation prc-auc = 0.396959
Epoch 244
Loss = 2.9785e-02, PNorm = 36.1700, GNorm = 0.5634, lr_0 = 6.6625e-04
Validation prc-auc = 0.398567
Epoch 245
Validation prc-auc = 0.391067
Epoch 246
Validation prc-auc = 0.390147
Epoch 247
Validation prc-auc = 0.391938
Epoch 248
Validation prc-auc = 0.393621
Epoch 249
Loss = 2.9274e-02, PNorm = 36.1996, GNorm = 1.0913, lr_0 = 6.6056e-04
Validation prc-auc = 0.396520
Epoch 250
Validation prc-auc = 0.392499
Epoch 251
Validation prc-auc = 0.386176
Epoch 252
Validation prc-auc = 0.382910
Epoch 253
Validation prc-auc = 0.385718
Epoch 254
Loss = 1.1272e-02, PNorm = 36.2253, GNorm = 0.8356, lr_0 = 6.5491e-04
Validation prc-auc = 0.383419
Epoch 255
Validation prc-auc = 0.383359
Epoch 256
Validation prc-auc = 0.383229
Epoch 257
Validation prc-auc = 0.383634
Epoch 258
Validation prc-auc = 0.389978
Epoch 259
Loss = 6.3132e-03, PNorm = 36.2469, GNorm = 0.1936, lr_0 = 6.4931e-04
Validation prc-auc = 0.389799
Epoch 260
Validation prc-auc = 0.389912
Epoch 261
Validation prc-auc = 0.391481
Epoch 262
Validation prc-auc = 0.391618
Epoch 263
Validation prc-auc = 0.391706
Epoch 264
Loss = 6.0696e-03, PNorm = 36.2633, GNorm = 0.1628, lr_0 = 6.4376e-04
Validation prc-auc = 0.390649
Epoch 265
Validation prc-auc = 0.386073
Epoch 266
Validation prc-auc = 0.379434
Epoch 267
Validation prc-auc = 0.377660
Epoch 268
Validation prc-auc = 0.390700
Epoch 269
Loss = 1.2593e-02, PNorm = 36.2784, GNorm = 0.3351, lr_0 = 6.3826e-04
Validation prc-auc = 0.406644
Epoch 270
Validation prc-auc = 0.407597
Epoch 271
Validation prc-auc = 0.398752
Epoch 272
Validation prc-auc = 0.397907
Epoch 273
Validation prc-auc = 0.430928
Epoch 274
Loss = 6.7881e-03, PNorm = 36.2980, GNorm = 0.3351, lr_0 = 6.3280e-04
Validation prc-auc = 0.430280
Epoch 275
Validation prc-auc = 0.431699
Epoch 276
Validation prc-auc = 0.430750
Epoch 277
Validation prc-auc = 0.412456
Epoch 278
Validation prc-auc = 0.412177
Epoch 279
Loss = 1.0529e-02, PNorm = 36.3158, GNorm = 0.4638, lr_0 = 6.2739e-04
Validation prc-auc = 0.410421
Epoch 280
Validation prc-auc = 0.399827
Epoch 281
Validation prc-auc = 0.409633
Epoch 282
Validation prc-auc = 0.398571
Epoch 283
Validation prc-auc = 0.395785
Epoch 284
Loss = 4.1651e-02, PNorm = 36.3326, GNorm = 2.6015, lr_0 = 6.2203e-04
Validation prc-auc = 0.407507
Epoch 285
Validation prc-auc = 0.410568
Epoch 286
Validation prc-auc = 0.407909
Epoch 287
Validation prc-auc = 0.401689
Epoch 288
Validation prc-auc = 0.401937
Epoch 289
Loss = 1.7103e-02, PNorm = 36.3586, GNorm = 0.3244, lr_0 = 6.1671e-04
Validation prc-auc = 0.425323
Epoch 290
Validation prc-auc = 0.421698
Epoch 291
Validation prc-auc = 0.379846
Epoch 292
Validation prc-auc = 0.368581
Epoch 293
Validation prc-auc = 0.374440
Epoch 294
Loss = 4.4707e-02, PNorm = 36.3851, GNorm = 1.6718, lr_0 = 6.1144e-04
Validation prc-auc = 0.383027
Epoch 295
Validation prc-auc = 0.383293
Epoch 296
Validation prc-auc = 0.350084
Epoch 297
Validation prc-auc = 0.343313
Epoch 298
Validation prc-auc = 0.353515
Epoch 299
Loss = 2.7746e-02, PNorm = 36.4131, GNorm = 0.2626, lr_0 = 6.0621e-04
Validation prc-auc = 0.382882
Model 0 best validation prc-auc = 0.486197 on epoch 67
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.603597
Ensemble test prc-auc = 0.603597
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.081710
Epoch 1
Validation prc-auc = 0.079727
Epoch 2
Validation prc-auc = 0.081041
Epoch 3
Validation prc-auc = 0.083177
Epoch 4
Loss = 8.2138e-01, PNorm = 32.8231, GNorm = 2.0197, lr_0 = 6.5000e-04
Validation prc-auc = 0.093656
Epoch 5
Validation prc-auc = 0.103606
Epoch 6
Validation prc-auc = 0.151813
Epoch 7
Validation prc-auc = 0.268915
Epoch 8
Validation prc-auc = 0.247653
Epoch 9
Loss = 6.6542e-01, PNorm = 32.8838, GNorm = 0.9777, lr_0 = 9.9743e-04
Validation prc-auc = 0.336000
Epoch 10
Validation prc-auc = 0.343178
Epoch 11
Validation prc-auc = 0.309427
Epoch 12
Validation prc-auc = 0.357128
Epoch 13
Validation prc-auc = 0.363985
Epoch 14
Loss = 5.8993e-01, PNorm = 32.9506, GNorm = 1.6664, lr_0 = 9.8890e-04
Validation prc-auc = 0.324627
Epoch 15
Validation prc-auc = 0.323776
Epoch 16
Validation prc-auc = 0.376700
Epoch 17
Validation prc-auc = 0.368497
Epoch 18
Validation prc-auc = 0.367192
Epoch 19
Loss = 4.9438e-01, PNorm = 33.0191, GNorm = 1.3308, lr_0 = 9.8045e-04
Validation prc-auc = 0.388507
Epoch 20
Validation prc-auc = 0.384896
Epoch 21
Validation prc-auc = 0.391554
Epoch 22
Validation prc-auc = 0.395539
Epoch 23
Validation prc-auc = 0.384216
Epoch 24
Loss = 4.8314e-01, PNorm = 33.0898, GNorm = 1.8338, lr_0 = 9.7207e-04
Validation prc-auc = 0.383485
Epoch 25
Validation prc-auc = 0.360035
Epoch 26
Validation prc-auc = 0.371079
Epoch 27
Validation prc-auc = 0.394943
Epoch 28
Validation prc-auc = 0.397529
Epoch 29
Loss = 4.9025e-01, PNorm = 33.1739, GNorm = 2.1423, lr_0 = 9.6376e-04
Validation prc-auc = 0.439198
Epoch 30
Validation prc-auc = 0.396673
Epoch 31
Validation prc-auc = 0.388734
Epoch 32
Validation prc-auc = 0.419490
Epoch 33
Validation prc-auc = 0.420813
Epoch 34
Loss = 3.9702e-01, PNorm = 33.2486, GNorm = 1.1350, lr_0 = 9.5552e-04
Validation prc-auc = 0.403985
Epoch 35
Validation prc-auc = 0.428178
Epoch 36
Validation prc-auc = 0.431953
Epoch 37
Validation prc-auc = 0.411774
Epoch 38
Validation prc-auc = 0.410572
Epoch 39
Loss = 4.0383e-01, PNorm = 33.3436, GNorm = 1.1097, lr_0 = 9.4735e-04
Validation prc-auc = 0.452348
Epoch 40
Validation prc-auc = 0.449379
Epoch 41
Validation prc-auc = 0.434035
Epoch 42
Validation prc-auc = 0.432259
Epoch 43
Validation prc-auc = 0.439914
Epoch 44
Loss = 3.7597e-01, PNorm = 33.4398, GNorm = 2.1054, lr_0 = 9.3925e-04
Validation prc-auc = 0.430160
Epoch 45
Validation prc-auc = 0.439780
Epoch 46
Validation prc-auc = 0.419874
Epoch 47
Validation prc-auc = 0.442917
Epoch 48
Validation prc-auc = 0.445102
Epoch 49
Loss = 3.5240e-01, PNorm = 33.5580, GNorm = 1.4362, lr_0 = 9.3122e-04
Validation prc-auc = 0.426906
Epoch 50
Validation prc-auc = 0.416505
Epoch 51
Validation prc-auc = 0.403967
Epoch 52
Validation prc-auc = 0.394324
Epoch 53
Validation prc-auc = 0.432702
Epoch 54
Loss = 3.3459e-01, PNorm = 33.6706, GNorm = 2.5600, lr_0 = 9.2326e-04
Validation prc-auc = 0.399476
Epoch 55
Validation prc-auc = 0.391083
Epoch 56
Validation prc-auc = 0.430453
Epoch 57
Validation prc-auc = 0.405036
Epoch 58
Validation prc-auc = 0.441564
Epoch 59
Loss = 3.2447e-01, PNorm = 33.7948, GNorm = 0.7656, lr_0 = 9.1537e-04
Validation prc-auc = 0.485993
Epoch 60
Validation prc-auc = 0.460375
Epoch 61
Validation prc-auc = 0.451771
Epoch 62
Validation prc-auc = 0.469135
Epoch 63
Validation prc-auc = 0.456562
Epoch 64
Loss = 2.2893e-01, PNorm = 33.9126, GNorm = 1.4923, lr_0 = 9.0754e-04
Validation prc-auc = 0.428763
Epoch 65
Validation prc-auc = 0.477933
Epoch 66
Validation prc-auc = 0.474438
Epoch 67
Validation prc-auc = 0.459300
Epoch 68
Validation prc-auc = 0.457868
Epoch 69
Loss = 2.5696e-01, PNorm = 34.0429, GNorm = 2.7562, lr_0 = 8.9978e-04
Validation prc-auc = 0.445553
Epoch 70
Validation prc-auc = 0.432377
Epoch 71
Validation prc-auc = 0.469750
Epoch 72
Validation prc-auc = 0.469603
Epoch 73
Validation prc-auc = 0.429250
Epoch 74
Loss = 1.7358e-01, PNorm = 34.1549, GNorm = 1.8520, lr_0 = 8.9209e-04
Validation prc-auc = 0.416568
Epoch 75
Validation prc-auc = 0.426369
Epoch 76
Validation prc-auc = 0.454761
Epoch 77
Validation prc-auc = 0.479736
Epoch 78
Validation prc-auc = 0.484607
Epoch 79
Loss = 1.8452e-01, PNorm = 34.2706, GNorm = 2.1493, lr_0 = 8.8447e-04
Validation prc-auc = 0.454277
Epoch 80
Validation prc-auc = 0.451325
Epoch 81
Validation prc-auc = 0.458517
Epoch 82
Validation prc-auc = 0.474841
Epoch 83
Validation prc-auc = 0.472883
Epoch 84
Loss = 1.3098e-01, PNorm = 34.3780, GNorm = 1.2414, lr_0 = 8.7691e-04
Validation prc-auc = 0.474793
Epoch 85
Validation prc-auc = 0.465092
Epoch 86
Validation prc-auc = 0.468093
Epoch 87
Validation prc-auc = 0.465307
Epoch 88
Validation prc-auc = 0.482570
Epoch 89
Loss = 1.5512e-01, PNorm = 34.4764, GNorm = 3.3877, lr_0 = 8.6941e-04
Validation prc-auc = 0.472960
Epoch 90
Validation prc-auc = 0.451955
Epoch 91
Validation prc-auc = 0.456693
Epoch 92
Validation prc-auc = 0.461543
Epoch 93
Validation prc-auc = 0.458119
Epoch 94
Loss = 1.5713e-01, PNorm = 34.5748, GNorm = 2.9123, lr_0 = 8.6198e-04
Validation prc-auc = 0.466840
Epoch 95
Validation prc-auc = 0.473524
Epoch 96
Validation prc-auc = 0.455400
Epoch 97
Validation prc-auc = 0.415727
Epoch 98
Validation prc-auc = 0.446891
Epoch 99
Loss = 1.5767e-01, PNorm = 34.6649, GNorm = 4.0586, lr_0 = 8.5461e-04
Validation prc-auc = 0.438990
Epoch 100
Validation prc-auc = 0.441984
Epoch 101
Validation prc-auc = 0.459382
Epoch 102
Validation prc-auc = 0.468271
Epoch 103
Validation prc-auc = 0.459557
Epoch 104
Loss = 1.9933e-01, PNorm = 34.7582, GNorm = 1.1593, lr_0 = 8.4730e-04
Validation prc-auc = 0.492919
Epoch 105
Validation prc-auc = 0.461149
Epoch 106
Validation prc-auc = 0.454538
Epoch 107
Validation prc-auc = 0.445781
Epoch 108
Validation prc-auc = 0.440734
Epoch 109
Loss = 9.8444e-02, PNorm = 34.8425, GNorm = 1.5449, lr_0 = 8.4006e-04
Validation prc-auc = 0.444496
Epoch 110
Validation prc-auc = 0.456177
Epoch 111
Validation prc-auc = 0.465968
Epoch 112
Validation prc-auc = 0.448057
Epoch 113
Validation prc-auc = 0.445829
Epoch 114
Loss = 1.2451e-01, PNorm = 34.9447, GNorm = 1.1187, lr_0 = 8.3288e-04
Validation prc-auc = 0.466121
Epoch 115
Validation prc-auc = 0.465659
Epoch 116
Validation prc-auc = 0.462093
Epoch 117
Validation prc-auc = 0.465204
Epoch 118
Validation prc-auc = 0.470931
Epoch 119
Loss = 6.8434e-02, PNorm = 35.0276, GNorm = 1.7602, lr_0 = 8.2576e-04
Validation prc-auc = 0.459596
Epoch 120
Validation prc-auc = 0.446782
Epoch 121
Validation prc-auc = 0.451179
Epoch 122
Validation prc-auc = 0.451991
Epoch 123
Validation prc-auc = 0.464327
Epoch 124
Loss = 6.4043e-02, PNorm = 35.0913, GNorm = 0.8401, lr_0 = 8.1870e-04
Validation prc-auc = 0.447936
Epoch 125
Validation prc-auc = 0.455821
Epoch 126
Validation prc-auc = 0.451803
Epoch 127
Validation prc-auc = 0.454751
Epoch 128
Validation prc-auc = 0.455194
Epoch 129
Loss = 1.0606e-01, PNorm = 35.1504, GNorm = 1.9785, lr_0 = 8.1170e-04
Validation prc-auc = 0.456949
Epoch 130
Validation prc-auc = 0.469742
Epoch 131
Validation prc-auc = 0.446762
Epoch 132
Validation prc-auc = 0.448063
Epoch 133
Validation prc-auc = 0.449765
Epoch 134
Loss = 1.1112e-01, PNorm = 35.2020, GNorm = 2.2073, lr_0 = 8.0476e-04
Validation prc-auc = 0.416542
Epoch 135
Validation prc-auc = 0.411297
Epoch 136
Validation prc-auc = 0.415655
Epoch 137
Validation prc-auc = 0.429479
Epoch 138
Validation prc-auc = 0.431569
Epoch 139
Loss = 6.6156e-02, PNorm = 35.2673, GNorm = 0.7702, lr_0 = 7.9788e-04
Validation prc-auc = 0.436098
Epoch 140
Validation prc-auc = 0.431209
Epoch 141
Validation prc-auc = 0.426437
Epoch 142
Validation prc-auc = 0.426213
Epoch 143
Validation prc-auc = 0.409032
Epoch 144
Loss = 7.7387e-02, PNorm = 35.3245, GNorm = 2.2315, lr_0 = 7.9106e-04
Validation prc-auc = 0.430487
Epoch 145
Validation prc-auc = 0.414107
Epoch 146
Validation prc-auc = 0.361301
Epoch 147
Validation prc-auc = 0.424915
Epoch 148
Validation prc-auc = 0.415021
Epoch 149
Loss = 5.1214e-02, PNorm = 35.3653, GNorm = 1.3849, lr_0 = 7.8430e-04
Validation prc-auc = 0.413271
Epoch 150
Validation prc-auc = 0.409442
Epoch 151
Validation prc-auc = 0.413611
Epoch 152
Validation prc-auc = 0.427169
Epoch 153
Validation prc-auc = 0.441724
Epoch 154
Loss = 3.5570e-02, PNorm = 35.4103, GNorm = 0.9445, lr_0 = 7.7759e-04
Validation prc-auc = 0.436223
Epoch 155
Validation prc-auc = 0.449602
Epoch 156
Validation prc-auc = 0.453120
Epoch 157
Validation prc-auc = 0.445460
Epoch 158
Validation prc-auc = 0.445635
Epoch 159
Loss = 1.1383e-01, PNorm = 35.4576, GNorm = 2.1791, lr_0 = 7.7095e-04
Validation prc-auc = 0.453068
Epoch 160
Validation prc-auc = 0.453785
Epoch 161
Validation prc-auc = 0.423969
Epoch 162
Validation prc-auc = 0.418610
Epoch 163
Validation prc-auc = 0.432558
Epoch 164
Loss = 6.1422e-02, PNorm = 35.5090, GNorm = 0.8787, lr_0 = 7.6436e-04
Validation prc-auc = 0.434718
Epoch 165
Validation prc-auc = 0.424563
Epoch 166
Validation prc-auc = 0.363106
Epoch 167
Validation prc-auc = 0.383233
Epoch 168
Validation prc-auc = 0.418080
Epoch 169
Loss = 1.0253e-01, PNorm = 35.5630, GNorm = 1.2397, lr_0 = 7.5782e-04
Validation prc-auc = 0.404439
Epoch 170
Validation prc-auc = 0.400399
Epoch 171
Validation prc-auc = 0.432360
Epoch 172
Validation prc-auc = 0.458543
Epoch 173
Validation prc-auc = 0.465967
Epoch 174
Loss = 7.0024e-02, PNorm = 35.6186, GNorm = 1.6560, lr_0 = 7.5134e-04
Validation prc-auc = 0.457226
Epoch 175
Validation prc-auc = 0.461512
Epoch 176
Validation prc-auc = 0.424093
Epoch 177
Validation prc-auc = 0.409854
Epoch 178
Validation prc-auc = 0.406903
Epoch 179
Loss = 4.0265e-02, PNorm = 35.6629, GNorm = 0.6630, lr_0 = 7.4492e-04
Validation prc-auc = 0.394499
Epoch 180
Validation prc-auc = 0.398068
Epoch 181
Validation prc-auc = 0.411030
Epoch 182
Validation prc-auc = 0.414239
Epoch 183
Validation prc-auc = 0.421503
Epoch 184
Loss = 3.9322e-02, PNorm = 35.7043, GNorm = 1.7926, lr_0 = 7.3855e-04
Validation prc-auc = 0.440793
Epoch 185
Validation prc-auc = 0.450397
Epoch 186
Validation prc-auc = 0.424696
Epoch 187
Validation prc-auc = 0.432551
Epoch 188
Validation prc-auc = 0.440172
Epoch 189
Loss = 2.7674e-02, PNorm = 35.7429, GNorm = 0.7474, lr_0 = 7.3224e-04
Validation prc-auc = 0.436340
Epoch 190
Validation prc-auc = 0.431722
Epoch 191
Validation prc-auc = 0.432138
Epoch 192
Validation prc-auc = 0.436600
Epoch 193
Validation prc-auc = 0.433652
Epoch 194
Loss = 3.6999e-02, PNorm = 35.7813, GNorm = 0.3547, lr_0 = 7.2598e-04
Validation prc-auc = 0.435479
Epoch 195
Validation prc-auc = 0.439944
Epoch 196
Validation prc-auc = 0.465600
Epoch 197
Validation prc-auc = 0.446465
Epoch 198
Validation prc-auc = 0.427755
Epoch 199
Loss = 3.5063e-02, PNorm = 35.8245, GNorm = 2.6317, lr_0 = 7.1977e-04
Validation prc-auc = 0.433800
Epoch 200
Validation prc-auc = 0.452742
Epoch 201
Validation prc-auc = 0.449165
Epoch 202
Validation prc-auc = 0.444202
Epoch 203
Validation prc-auc = 0.442698
Epoch 204
Loss = 1.1114e-02, PNorm = 35.8636, GNorm = 0.1705, lr_0 = 7.1362e-04
Validation prc-auc = 0.446922
Epoch 205
Validation prc-auc = 0.455683
Epoch 206
Validation prc-auc = 0.455679
Epoch 207
Validation prc-auc = 0.441410
Epoch 208
Validation prc-auc = 0.434354
Epoch 209
Loss = 7.8513e-02, PNorm = 35.8982, GNorm = 0.9579, lr_0 = 7.0752e-04
Validation prc-auc = 0.405723
Epoch 210
Validation prc-auc = 0.428377
Epoch 211
Validation prc-auc = 0.421343
Epoch 212
Validation prc-auc = 0.415352
Epoch 213
Validation prc-auc = 0.413340
Epoch 214
Loss = 4.8584e-02, PNorm = 35.9273, GNorm = 2.5390, lr_0 = 7.0147e-04
Validation prc-auc = 0.412172
Epoch 215
Validation prc-auc = 0.424159
Epoch 216
Validation prc-auc = 0.422589
Epoch 217
Validation prc-auc = 0.437694
Epoch 218
Validation prc-auc = 0.439078
Epoch 219
Loss = 1.4631e-02, PNorm = 35.9611, GNorm = 0.5847, lr_0 = 6.9548e-04
Validation prc-auc = 0.434719
Epoch 220
Validation prc-auc = 0.431659
Epoch 221
Validation prc-auc = 0.430153
Epoch 222
Validation prc-auc = 0.397488
Epoch 223
Validation prc-auc = 0.423136
Epoch 224
Loss = 8.5746e-03, PNorm = 35.9888, GNorm = 0.5859, lr_0 = 6.8953e-04
Validation prc-auc = 0.437247
Epoch 225
Validation prc-auc = 0.437081
Epoch 226
Validation prc-auc = 0.425616
Epoch 227
Validation prc-auc = 0.430613
Epoch 228
Validation prc-auc = 0.431566
Epoch 229
Loss = 2.5460e-02, PNorm = 36.0143, GNorm = 0.7391, lr_0 = 6.8364e-04
Validation prc-auc = 0.437843
Epoch 230
Validation prc-auc = 0.441509
Epoch 231
Validation prc-auc = 0.429715
Epoch 232
Validation prc-auc = 0.399878
Epoch 233
Validation prc-auc = 0.426240
Epoch 234
Loss = 2.5074e-02, PNorm = 36.0459, GNorm = 0.7359, lr_0 = 6.7779e-04
Validation prc-auc = 0.433709
Epoch 235
Validation prc-auc = 0.432804
Epoch 236
Validation prc-auc = 0.427126
Epoch 237
Validation prc-auc = 0.427270
Epoch 238
Validation prc-auc = 0.433469
Epoch 239
Loss = 9.5314e-03, PNorm = 36.0767, GNorm = 0.9052, lr_0 = 6.7200e-04
Validation prc-auc = 0.439913
Epoch 240
Validation prc-auc = 0.435813
Epoch 241
Validation prc-auc = 0.423561
Epoch 242
Validation prc-auc = 0.408946
Epoch 243
Validation prc-auc = 0.406661
Epoch 244
Loss = 4.8753e-02, PNorm = 36.1035, GNorm = 2.2567, lr_0 = 6.6625e-04
Validation prc-auc = 0.419764
Epoch 245
Validation prc-auc = 0.438646
Epoch 246
Validation prc-auc = 0.437241
Epoch 247
Validation prc-auc = 0.409595
Epoch 248
Validation prc-auc = 0.435546
Epoch 249
Loss = 1.5676e-02, PNorm = 36.1388, GNorm = 0.9015, lr_0 = 6.6056e-04
Validation prc-auc = 0.413208
Epoch 250
Validation prc-auc = 0.432920
Epoch 251
Validation prc-auc = 0.385215
Epoch 252
Validation prc-auc = 0.386577
Epoch 253
Validation prc-auc = 0.430003
Epoch 254
Loss = 6.5750e-02, PNorm = 36.1853, GNorm = 2.8877, lr_0 = 6.5491e-04
Validation prc-auc = 0.443070
Epoch 255
Validation prc-auc = 0.442931
Epoch 256
Validation prc-auc = 0.436891
Epoch 257
Validation prc-auc = 0.437654
Epoch 258
Validation prc-auc = 0.437181
Epoch 259
Loss = 2.8076e-02, PNorm = 36.2357, GNorm = 0.5268, lr_0 = 6.4931e-04
Validation prc-auc = 0.437869
Epoch 260
Validation prc-auc = 0.436393
Epoch 261
Validation prc-auc = 0.435717
Epoch 262
Validation prc-auc = 0.435275
Epoch 263
Validation prc-auc = 0.431695
Epoch 264
Loss = 1.9660e-02, PNorm = 36.2850, GNorm = 0.2415, lr_0 = 6.4376e-04
Validation prc-auc = 0.412540
Epoch 265
Validation prc-auc = 0.414542
Epoch 266
Validation prc-auc = 0.415983
Epoch 267
Validation prc-auc = 0.410987
Epoch 268
Validation prc-auc = 0.399910
Epoch 269
Loss = 3.1788e-02, PNorm = 36.3271, GNorm = 1.0174, lr_0 = 6.3826e-04
Validation prc-auc = 0.400837
Epoch 270
Validation prc-auc = 0.413623
Epoch 271
Validation prc-auc = 0.406895
Epoch 272
Validation prc-auc = 0.406812
Epoch 273
Validation prc-auc = 0.407431
Epoch 274
Loss = 8.3155e-03, PNorm = 36.3607, GNorm = 0.3685, lr_0 = 6.3280e-04
Validation prc-auc = 0.430438
Epoch 275
Validation prc-auc = 0.432288
Epoch 276
Validation prc-auc = 0.428024
Epoch 277
Validation prc-auc = 0.434576
Epoch 278
Validation prc-auc = 0.434720
Epoch 279
Loss = 4.0059e-03, PNorm = 36.3829, GNorm = 0.0858, lr_0 = 6.2739e-04
Validation prc-auc = 0.434855
Epoch 280
Validation prc-auc = 0.435653
Epoch 281
Validation prc-auc = 0.438895
Epoch 282
Validation prc-auc = 0.426895
Epoch 283
Validation prc-auc = 0.404102
Epoch 284
Loss = 1.6471e-02, PNorm = 36.3998, GNorm = 0.0851, lr_0 = 6.2203e-04
Validation prc-auc = 0.375423
Epoch 285
Validation prc-auc = 0.374792
Epoch 286
Validation prc-auc = 0.379334
Epoch 287
Validation prc-auc = 0.392503
Epoch 288
Validation prc-auc = 0.391828
Epoch 289
Loss = 1.2041e-02, PNorm = 36.4179, GNorm = 0.4068, lr_0 = 6.1671e-04
Validation prc-auc = 0.375766
Epoch 290
Validation prc-auc = 0.433612
Epoch 291
Validation prc-auc = 0.445012
Epoch 292
Validation prc-auc = 0.448541
Epoch 293
Validation prc-auc = 0.448713
Epoch 294
Loss = 8.8186e-03, PNorm = 36.4401, GNorm = 0.0850, lr_0 = 6.1144e-04
Validation prc-auc = 0.452355
Epoch 295
Validation prc-auc = 0.452334
Epoch 296
Validation prc-auc = 0.451595
Epoch 297
Validation prc-auc = 0.451961
Epoch 298
Validation prc-auc = 0.450754
Epoch 299
Loss = 9.9485e-03, PNorm = 36.4628, GNorm = 0.7316, lr_0 = 6.0621e-04
Validation prc-auc = 0.439501
Model 0 best validation prc-auc = 0.492919 on epoch 104
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.595259
Ensemble test prc-auc = 0.595259
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.081577
Epoch 1
Validation prc-auc = 0.080325
Epoch 2
Validation prc-auc = 0.080358
Epoch 3
Validation prc-auc = 0.084177
Epoch 4
Loss = 7.5614e-01, PNorm = 32.8238, GNorm = 1.6182, lr_0 = 6.5000e-04
Validation prc-auc = 0.102049
Epoch 5
Validation prc-auc = 0.120088
Epoch 6
Validation prc-auc = 0.247844
Epoch 7
Validation prc-auc = 0.265978
Epoch 8
Validation prc-auc = 0.235170
Epoch 9
Loss = 5.8991e-01, PNorm = 32.8793, GNorm = 1.9567, lr_0 = 9.9743e-04
Validation prc-auc = 0.290887
Epoch 10
Validation prc-auc = 0.306239
Epoch 11
Validation prc-auc = 0.321306
Epoch 12
Validation prc-auc = 0.308544
Epoch 13
Validation prc-auc = 0.313697
Epoch 14
Loss = 6.0287e-01, PNorm = 32.9520, GNorm = 1.5172, lr_0 = 9.8890e-04
Validation prc-auc = 0.317673
Epoch 15
Validation prc-auc = 0.292541
Epoch 16
Validation prc-auc = 0.297081
Epoch 17
Validation prc-auc = 0.326488
Epoch 18
Validation prc-auc = 0.336858
Epoch 19
Loss = 5.5318e-01, PNorm = 33.0254, GNorm = 1.3226, lr_0 = 9.8045e-04
Validation prc-auc = 0.328126
Epoch 20
Validation prc-auc = 0.327299
Epoch 21
Validation prc-auc = 0.350221
Epoch 22
Validation prc-auc = 0.382536
Epoch 23
Validation prc-auc = 0.392856
Epoch 24
Loss = 4.8288e-01, PNorm = 33.1088, GNorm = 0.9955, lr_0 = 9.7207e-04
Validation prc-auc = 0.393256
Epoch 25
Validation prc-auc = 0.369411
Epoch 26
Validation prc-auc = 0.409025
Epoch 27
Validation prc-auc = 0.415087
Epoch 28
Validation prc-auc = 0.379056
Epoch 29
Loss = 4.8378e-01, PNorm = 33.1953, GNorm = 0.8673, lr_0 = 9.6376e-04
Validation prc-auc = 0.394734
Epoch 30
Validation prc-auc = 0.389992
Epoch 31
Validation prc-auc = 0.393181
Epoch 32
Validation prc-auc = 0.410896
Epoch 33
Validation prc-auc = 0.430252
Epoch 34
Loss = 4.0496e-01, PNorm = 33.3008, GNorm = 1.0072, lr_0 = 9.5552e-04
Validation prc-auc = 0.436541
Epoch 35
Validation prc-auc = 0.441265
Epoch 36
Validation prc-auc = 0.429602
Epoch 37
Validation prc-auc = 0.419893
Epoch 38
Validation prc-auc = 0.425524
Epoch 39
Loss = 4.0879e-01, PNorm = 33.4020, GNorm = 1.3119, lr_0 = 9.4735e-04
Validation prc-auc = 0.424454
Epoch 40
Validation prc-auc = 0.428923
Epoch 41
Validation prc-auc = 0.434195
Epoch 42
Validation prc-auc = 0.452562
Epoch 43
Validation prc-auc = 0.463458
Epoch 44
Loss = 3.4965e-01, PNorm = 33.5206, GNorm = 0.7261, lr_0 = 9.3925e-04
Validation prc-auc = 0.443565
Epoch 45
Validation prc-auc = 0.442301
Epoch 46
Validation prc-auc = 0.458654
Epoch 47
Validation prc-auc = 0.454622
Epoch 48
Validation prc-auc = 0.451646
Epoch 49
Loss = 3.6555e-01, PNorm = 33.6450, GNorm = 1.0501, lr_0 = 9.3122e-04
Validation prc-auc = 0.459443
Epoch 50
Validation prc-auc = 0.461326
Epoch 51
Validation prc-auc = 0.490983
Epoch 52
Validation prc-auc = 0.477052
Epoch 53
Validation prc-auc = 0.477486
Epoch 54
Loss = 2.6909e-01, PNorm = 33.7725, GNorm = 0.7680, lr_0 = 9.2326e-04
Validation prc-auc = 0.428931
Epoch 55
Validation prc-auc = 0.470555
Epoch 56
Validation prc-auc = 0.452574
Epoch 57
Validation prc-auc = 0.460314
Epoch 58
Validation prc-auc = 0.475399
Epoch 59
Loss = 3.4683e-01, PNorm = 33.8902, GNorm = 1.9400, lr_0 = 9.1537e-04
Validation prc-auc = 0.436427
Epoch 60
Validation prc-auc = 0.433943
Epoch 61
Validation prc-auc = 0.478575
Epoch 62
Validation prc-auc = 0.487239
Epoch 63
Validation prc-auc = 0.481179
Epoch 64
Loss = 2.2252e-01, PNorm = 34.0169, GNorm = 2.7651, lr_0 = 9.0754e-04
Validation prc-auc = 0.483931
Epoch 65
Validation prc-auc = 0.428699
Epoch 66
Validation prc-auc = 0.406333
Epoch 67
Validation prc-auc = 0.439583
Epoch 68
Validation prc-auc = 0.455189
Epoch 69
Loss = 2.0065e-01, PNorm = 34.1269, GNorm = 1.6967, lr_0 = 8.9978e-04
Validation prc-auc = 0.483197
Epoch 70
Validation prc-auc = 0.487351
Epoch 71
Validation prc-auc = 0.466574
Epoch 72
Validation prc-auc = 0.464416
Epoch 73
Validation prc-auc = 0.446055
Epoch 74
Loss = 2.0301e-01, PNorm = 34.2448, GNorm = 0.5328, lr_0 = 8.9209e-04
Validation prc-auc = 0.466220
Epoch 75
Validation prc-auc = 0.466416
Epoch 76
Validation prc-auc = 0.465622
Epoch 77
Validation prc-auc = 0.471367
Epoch 78
Validation prc-auc = 0.455205
Epoch 79
Loss = 1.4309e-01, PNorm = 34.3582, GNorm = 1.8542, lr_0 = 8.8447e-04
Validation prc-auc = 0.463695
Epoch 80
Validation prc-auc = 0.442079
Epoch 81
Validation prc-auc = 0.399382
Epoch 82
Validation prc-auc = 0.380654
Epoch 83
Validation prc-auc = 0.448812
Epoch 84
Loss = 1.9085e-01, PNorm = 34.4687, GNorm = 2.9465, lr_0 = 8.7691e-04
Validation prc-auc = 0.444593
Epoch 85
Validation prc-auc = 0.381395
Epoch 86
Validation prc-auc = 0.451365
Epoch 87
Validation prc-auc = 0.418869
Epoch 88
Validation prc-auc = 0.447846
Epoch 89
Loss = 1.0195e-01, PNorm = 34.5708, GNorm = 1.2944, lr_0 = 8.6941e-04
Validation prc-auc = 0.473341
Epoch 90
Validation prc-auc = 0.476075
Epoch 91
Validation prc-auc = 0.455743
Epoch 92
Validation prc-auc = 0.454593
Epoch 93
Validation prc-auc = 0.456992
Epoch 94
Loss = 1.4994e-01, PNorm = 34.6692, GNorm = 2.8673, lr_0 = 8.6198e-04
Validation prc-auc = 0.457603
Epoch 95
Validation prc-auc = 0.445877
Epoch 96
Validation prc-auc = 0.441008
Epoch 97
Validation prc-auc = 0.442446
Epoch 98
Validation prc-auc = 0.432030
Epoch 99
Loss = 9.7025e-02, PNorm = 34.7555, GNorm = 0.5709, lr_0 = 8.5461e-04
Validation prc-auc = 0.424340
Epoch 100
Validation prc-auc = 0.436295
Epoch 101
Validation prc-auc = 0.428656
Epoch 102
Validation prc-auc = 0.456201
Epoch 103
Validation prc-auc = 0.381855
Epoch 104
Loss = 1.0299e-01, PNorm = 34.8383, GNorm = 3.6449, lr_0 = 8.4730e-04
Validation prc-auc = 0.412639
Epoch 105
Validation prc-auc = 0.372089
Epoch 106
Validation prc-auc = 0.350149
Epoch 107
Validation prc-auc = 0.451576
Epoch 108
Validation prc-auc = 0.423186
Epoch 109
Loss = 1.2859e-01, PNorm = 34.9213, GNorm = 0.9887, lr_0 = 8.4006e-04
Validation prc-auc = 0.432180
Epoch 110
Validation prc-auc = 0.445739
Epoch 111
Validation prc-auc = 0.426795
Epoch 112
Validation prc-auc = 0.415009
Epoch 113
Validation prc-auc = 0.425737
Epoch 114
Loss = 1.4624e-01, PNorm = 35.0010, GNorm = 0.9305, lr_0 = 8.3288e-04
Validation prc-auc = 0.443987
Epoch 115
Validation prc-auc = 0.426582
Epoch 116
Validation prc-auc = 0.381343
Epoch 117
Validation prc-auc = 0.382403
Epoch 118
Validation prc-auc = 0.381273
Epoch 119
Loss = 1.7447e-01, PNorm = 35.0812, GNorm = 2.0280, lr_0 = 8.2576e-04
Validation prc-auc = 0.381855
Epoch 120
Validation prc-auc = 0.374314
Epoch 121
Validation prc-auc = 0.373699
Epoch 122
Validation prc-auc = 0.371450
Epoch 123
Validation prc-auc = 0.421100
Epoch 124
Loss = 6.1428e-02, PNorm = 35.1499, GNorm = 0.5470, lr_0 = 8.1870e-04
Validation prc-auc = 0.451294
Epoch 125
Validation prc-auc = 0.457122
Epoch 126
Validation prc-auc = 0.462028
Epoch 127
Validation prc-auc = 0.463331
Epoch 128
Validation prc-auc = 0.464686
Epoch 129
Loss = 6.2413e-02, PNorm = 35.2077, GNorm = 1.7079, lr_0 = 8.1170e-04
Validation prc-auc = 0.440398
Epoch 130
Validation prc-auc = 0.387937
Epoch 131
Validation prc-auc = 0.388557
Epoch 132
Validation prc-auc = 0.382620
Epoch 133
Validation prc-auc = 0.373477
Epoch 134
Loss = 8.8586e-02, PNorm = 35.2589, GNorm = 0.4718, lr_0 = 8.0476e-04
Validation prc-auc = 0.372652
Epoch 135
Validation prc-auc = 0.428899
Epoch 136
Validation prc-auc = 0.455565
Epoch 137
Validation prc-auc = 0.451387
Epoch 138
Validation prc-auc = 0.440621
Epoch 139
Loss = 5.5286e-02, PNorm = 35.3139, GNorm = 0.6284, lr_0 = 7.9788e-04
Validation prc-auc = 0.452054
Epoch 140
Validation prc-auc = 0.454933
Epoch 141
Validation prc-auc = 0.453813
Epoch 142
Validation prc-auc = 0.445805
Epoch 143
Validation prc-auc = 0.443469
Epoch 144
Loss = 4.9747e-02, PNorm = 35.3628, GNorm = 0.6361, lr_0 = 7.9106e-04
Validation prc-auc = 0.434825
Epoch 145
Validation prc-auc = 0.423492
Epoch 146
Validation prc-auc = 0.432293
Epoch 147
Validation prc-auc = 0.441703
Epoch 148
Validation prc-auc = 0.448624
Epoch 149
Loss = 5.2856e-02, PNorm = 35.4176, GNorm = 1.7055, lr_0 = 7.8430e-04
Validation prc-auc = 0.454077
Epoch 150
Validation prc-auc = 0.455688
Epoch 151
Validation prc-auc = 0.456507
Epoch 152
Validation prc-auc = 0.450362
Epoch 153
Validation prc-auc = 0.426798
Epoch 154
Loss = 3.6018e-02, PNorm = 35.4735, GNorm = 1.8749, lr_0 = 7.7759e-04
Validation prc-auc = 0.443002
Epoch 155
Validation prc-auc = 0.433941
Epoch 156
Validation prc-auc = 0.447514
Epoch 157
Validation prc-auc = 0.459571
Epoch 158
Validation prc-auc = 0.432232
Epoch 159
Loss = 2.6216e-02, PNorm = 35.5146, GNorm = 0.5086, lr_0 = 7.7095e-04
Validation prc-auc = 0.417970
Epoch 160
Validation prc-auc = 0.448702
Epoch 161
Validation prc-auc = 0.438727
Epoch 162
Validation prc-auc = 0.427989
Epoch 163
Validation prc-auc = 0.427652
Epoch 164
Loss = 9.5337e-02, PNorm = 35.5562, GNorm = 1.5076, lr_0 = 7.6436e-04
Validation prc-auc = 0.456068
Epoch 165
Validation prc-auc = 0.458079
Epoch 166
Validation prc-auc = 0.454988
Epoch 167
Validation prc-auc = 0.451283
Epoch 168
Validation prc-auc = 0.450945
Epoch 169
Loss = 6.2336e-02, PNorm = 35.6049, GNorm = 0.7882, lr_0 = 7.5782e-04
Validation prc-auc = 0.457791
Epoch 170
Validation prc-auc = 0.444888
Epoch 171
Validation prc-auc = 0.408511
Epoch 172
Validation prc-auc = 0.415874
Epoch 173
Validation prc-auc = 0.418902
Epoch 174
Loss = 5.5826e-02, PNorm = 35.6548, GNorm = 1.0260, lr_0 = 7.5134e-04
Validation prc-auc = 0.418385
Epoch 175
Validation prc-auc = 0.395165
Epoch 176
Validation prc-auc = 0.409592
Epoch 177
Validation prc-auc = 0.449588
Epoch 178
Validation prc-auc = 0.450288
Epoch 179
Loss = 2.0716e-02, PNorm = 35.7010, GNorm = 0.2637, lr_0 = 7.4492e-04
Validation prc-auc = 0.449202
Epoch 180
Validation prc-auc = 0.450043
Epoch 181
Validation prc-auc = 0.453909
Epoch 182
Validation prc-auc = 0.453670
Epoch 183
Validation prc-auc = 0.441076
Epoch 184
Loss = 3.6409e-02, PNorm = 35.7456, GNorm = 0.5893, lr_0 = 7.3855e-04
Validation prc-auc = 0.432204
Epoch 185
Validation prc-auc = 0.437465
Epoch 186
Validation prc-auc = 0.443621
Epoch 187
Validation prc-auc = 0.441404
Epoch 188
Validation prc-auc = 0.449571
Epoch 189
Loss = 3.7256e-02, PNorm = 35.7863, GNorm = 0.2744, lr_0 = 7.3224e-04
Validation prc-auc = 0.452749
Epoch 190
Validation prc-auc = 0.445749
Epoch 191
Validation prc-auc = 0.447680
Epoch 192
Validation prc-auc = 0.448779
Epoch 193
Validation prc-auc = 0.430049
Epoch 194
Loss = 7.8004e-02, PNorm = 35.8265, GNorm = 0.3744, lr_0 = 7.2598e-04
Validation prc-auc = 0.447404
Epoch 195
Validation prc-auc = 0.438700
Epoch 196
Validation prc-auc = 0.404049
Epoch 197
Validation prc-auc = 0.456883
Epoch 198
Validation prc-auc = 0.451535
Epoch 199
Loss = 7.5005e-03, PNorm = 35.8675, GNorm = 0.1723, lr_0 = 7.1977e-04
Validation prc-auc = 0.428017
Epoch 200
Validation prc-auc = 0.442341
Epoch 201
Validation prc-auc = 0.456709
Epoch 202
Validation prc-auc = 0.457423
Epoch 203
Validation prc-auc = 0.456782
Epoch 204
Loss = 1.6035e-02, PNorm = 35.9112, GNorm = 0.2597, lr_0 = 7.1362e-04
Validation prc-auc = 0.449289
Epoch 205
Validation prc-auc = 0.448332
Epoch 206
Validation prc-auc = 0.449552
Epoch 207
Validation prc-auc = 0.426762
Epoch 208
Validation prc-auc = 0.442726
Epoch 209
Loss = 1.7253e-02, PNorm = 35.9419, GNorm = 0.1273, lr_0 = 7.0752e-04
Validation prc-auc = 0.378644
Epoch 210
Validation prc-auc = 0.431558
Epoch 211
Validation prc-auc = 0.438777
Epoch 212
Validation prc-auc = 0.448308
Epoch 213
Validation prc-auc = 0.444692
Epoch 214
Loss = 8.7459e-02, PNorm = 35.9738, GNorm = 0.9544, lr_0 = 7.0147e-04
Validation prc-auc = 0.453918
Epoch 215
Validation prc-auc = 0.454313
Epoch 216
Validation prc-auc = 0.448384
Epoch 217
Validation prc-auc = 0.448246
Epoch 218
Validation prc-auc = 0.440586
Epoch 219
Loss = 2.9428e-02, PNorm = 35.9999, GNorm = 1.0000, lr_0 = 6.9548e-04
Validation prc-auc = 0.435145
Epoch 220
Validation prc-auc = 0.438572
Epoch 221
Validation prc-auc = 0.426066
Epoch 222
Validation prc-auc = 0.398118
Epoch 223
Validation prc-auc = 0.379708
Epoch 224
Loss = 1.5355e-02, PNorm = 36.0247, GNorm = 0.9205, lr_0 = 6.8953e-04
Validation prc-auc = 0.373127
Epoch 225
Validation prc-auc = 0.424960
Epoch 226
Validation prc-auc = 0.403220
Epoch 227
Validation prc-auc = 0.374565
Epoch 228
Validation prc-auc = 0.431486
Epoch 229
Loss = 6.8984e-02, PNorm = 36.0610, GNorm = 4.2331, lr_0 = 6.8364e-04
Validation prc-auc = 0.452252
Epoch 230
Validation prc-auc = 0.447879
Epoch 231
Validation prc-auc = 0.432181
Epoch 232
Validation prc-auc = 0.430653
Epoch 233
Validation prc-auc = 0.429461
Epoch 234
Loss = 4.0899e-02, PNorm = 36.1010, GNorm = 1.4146, lr_0 = 6.7779e-04
Validation prc-auc = 0.430158
Epoch 235
Validation prc-auc = 0.432105
Epoch 236
Validation prc-auc = 0.435110
Epoch 237
Validation prc-auc = 0.442182
Epoch 238
Validation prc-auc = 0.435059
Epoch 239
Loss = 1.0297e-02, PNorm = 36.1540, GNorm = 0.2593, lr_0 = 6.7200e-04
Validation prc-auc = 0.442298
Epoch 240
Validation prc-auc = 0.446733
Epoch 241
Validation prc-auc = 0.442934
Epoch 242
Validation prc-auc = 0.435029
Epoch 243
Validation prc-auc = 0.425490
Epoch 244
Loss = 5.2920e-02, PNorm = 36.1916, GNorm = 1.3885, lr_0 = 6.6625e-04
Validation prc-auc = 0.441021
Epoch 245
Validation prc-auc = 0.443501
Epoch 246
Validation prc-auc = 0.417116
Epoch 247
Validation prc-auc = 0.370854
Epoch 248
Validation prc-auc = 0.361225
Epoch 249
Loss = 6.2881e-02, PNorm = 36.2204, GNorm = 1.4389, lr_0 = 6.6056e-04
Validation prc-auc = 0.416435
Epoch 250
Validation prc-auc = 0.437643
Epoch 251
Validation prc-auc = 0.445586
Epoch 252
Validation prc-auc = 0.445401
Epoch 253
Validation prc-auc = 0.444866
Epoch 254
Loss = 4.3989e-02, PNorm = 36.2563, GNorm = 1.2204, lr_0 = 6.5491e-04
Validation prc-auc = 0.446905
Epoch 255
Validation prc-auc = 0.452144
Epoch 256
Validation prc-auc = 0.452062
Epoch 257
Validation prc-auc = 0.446793
Epoch 258
Validation prc-auc = 0.444553
Epoch 259
Loss = 5.6721e-03, PNorm = 36.2813, GNorm = 0.1947, lr_0 = 6.4931e-04
Validation prc-auc = 0.420703
Epoch 260
Validation prc-auc = 0.413988
Epoch 261
Validation prc-auc = 0.407465
Epoch 262
Validation prc-auc = 0.405659
Epoch 263
Validation prc-auc = 0.407205
Epoch 264
Loss = 5.1142e-02, PNorm = 36.3024, GNorm = 0.3747, lr_0 = 6.4376e-04
Validation prc-auc = 0.410917
Epoch 265
Validation prc-auc = 0.398803
Epoch 266
Validation prc-auc = 0.392346
Epoch 267
Validation prc-auc = 0.392616
Epoch 268
Validation prc-auc = 0.389699
Epoch 269
Loss = 1.5260e-02, PNorm = 36.3193, GNorm = 0.1757, lr_0 = 6.3826e-04
Validation prc-auc = 0.394916
Epoch 270
Validation prc-auc = 0.408493
Epoch 271
Validation prc-auc = 0.406938
Epoch 272
Validation prc-auc = 0.404025
Epoch 273
Validation prc-auc = 0.404224
Epoch 274
Loss = 6.2100e-03, PNorm = 36.3394, GNorm = 0.1044, lr_0 = 6.3280e-04
Validation prc-auc = 0.404394
Epoch 275
Validation prc-auc = 0.412018
Epoch 276
Validation prc-auc = 0.415356
Epoch 277
Validation prc-auc = 0.417371
Epoch 278
Validation prc-auc = 0.418653
Epoch 279
Loss = 7.4698e-03, PNorm = 36.3606, GNorm = 0.2097, lr_0 = 6.2739e-04
Validation prc-auc = 0.405616
Epoch 280
Validation prc-auc = 0.417904
Epoch 281
Validation prc-auc = 0.416514
Epoch 282
Validation prc-auc = 0.414507
Epoch 283
Validation prc-auc = 0.393251
Epoch 284
Loss = 5.8285e-03, PNorm = 36.3771, GNorm = 0.2338, lr_0 = 6.2203e-04
Validation prc-auc = 0.378317
Epoch 285
Validation prc-auc = 0.387741
Epoch 286
Validation prc-auc = 0.386201
Epoch 287
Validation prc-auc = 0.412073
Epoch 288
Validation prc-auc = 0.419289
Epoch 289
Loss = 1.4598e-02, PNorm = 36.3961, GNorm = 1.0028, lr_0 = 6.1671e-04
Validation prc-auc = 0.437814
Epoch 290
Validation prc-auc = 0.439910
Epoch 291
Validation prc-auc = 0.436419
Epoch 292
Validation prc-auc = 0.436024
Epoch 293
Validation prc-auc = 0.438706
Epoch 294
Loss = 1.9131e-03, PNorm = 36.4110, GNorm = 0.0970, lr_0 = 6.1144e-04
Validation prc-auc = 0.438502
Epoch 295
Validation prc-auc = 0.441271
Epoch 296
Validation prc-auc = 0.445524
Epoch 297
Validation prc-auc = 0.447173
Epoch 298
Validation prc-auc = 0.447479
Epoch 299
Loss = 1.9099e-02, PNorm = 36.4228, GNorm = 1.0753, lr_0 = 6.0621e-04
Validation prc-auc = 0.443124
Model 0 best validation prc-auc = 0.490983 on epoch 51
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.637303
Ensemble test prc-auc = 0.637303
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.081706
Epoch 1
Validation prc-auc = 0.078643
Epoch 2
Validation prc-auc = 0.080058
Epoch 3
Validation prc-auc = 0.083484
Epoch 4
Loss = 7.7098e-01, PNorm = 32.8226, GNorm = 1.8844, lr_0 = 6.5000e-04
Validation prc-auc = 0.098992
Epoch 5
Validation prc-auc = 0.118947
Epoch 6
Validation prc-auc = 0.148342
Epoch 7
Validation prc-auc = 0.231073
Epoch 8
Validation prc-auc = 0.275564
Epoch 9
Loss = 6.6230e-01, PNorm = 32.8826, GNorm = 1.4730, lr_0 = 9.9743e-04
Validation prc-auc = 0.336134
Epoch 10
Validation prc-auc = 0.342988
Epoch 11
Validation prc-auc = 0.355448
Epoch 12
Validation prc-auc = 0.337297
Epoch 13
Validation prc-auc = 0.328597
Epoch 14
Loss = 5.2631e-01, PNorm = 32.9577, GNorm = 2.3741, lr_0 = 9.8890e-04
Validation prc-auc = 0.370372
Epoch 15
Validation prc-auc = 0.342094
Epoch 16
Validation prc-auc = 0.333804
Epoch 17
Validation prc-auc = 0.345006
Epoch 18
Validation prc-auc = 0.350883
Epoch 19
Loss = 5.5147e-01, PNorm = 33.0284, GNorm = 1.9297, lr_0 = 9.8045e-04
Validation prc-auc = 0.371809
Epoch 20
Validation prc-auc = 0.350890
Epoch 21
Validation prc-auc = 0.355995
Epoch 22
Validation prc-auc = 0.361608
Epoch 23
Validation prc-auc = 0.364172
Epoch 24
Loss = 4.7611e-01, PNorm = 33.1013, GNorm = 0.6379, lr_0 = 9.7207e-04
Validation prc-auc = 0.366821
Epoch 25
Validation prc-auc = 0.375457
Epoch 26
Validation prc-auc = 0.405569
Epoch 27
Validation prc-auc = 0.417311
Epoch 28
Validation prc-auc = 0.401735
Epoch 29
Loss = 4.1492e-01, PNorm = 33.1893, GNorm = 2.3371, lr_0 = 9.6376e-04
Validation prc-auc = 0.420859
Epoch 30
Validation prc-auc = 0.433653
Epoch 31
Validation prc-auc = 0.411697
Epoch 32
Validation prc-auc = 0.410577
Epoch 33
Validation prc-auc = 0.429661
Epoch 34
Loss = 3.8192e-01, PNorm = 33.2718, GNorm = 1.1830, lr_0 = 9.5552e-04
Validation prc-auc = 0.427992
Epoch 35
Validation prc-auc = 0.430798
Epoch 36
Validation prc-auc = 0.424022
Epoch 37
Validation prc-auc = 0.425068
Epoch 38
Validation prc-auc = 0.440524
Epoch 39
Loss = 4.3835e-01, PNorm = 33.3538, GNorm = 3.2033, lr_0 = 9.4735e-04
Validation prc-auc = 0.430618
Epoch 40
Validation prc-auc = 0.433288
Epoch 41
Validation prc-auc = 0.437664
Epoch 42
Validation prc-auc = 0.446677
Epoch 43
Validation prc-auc = 0.430373
Epoch 44
Loss = 4.3462e-01, PNorm = 33.4515, GNorm = 1.4975, lr_0 = 9.3925e-04
Validation prc-auc = 0.417640
Epoch 45
Validation prc-auc = 0.415609
Epoch 46
Validation prc-auc = 0.432756
Epoch 47
Validation prc-auc = 0.404953
Epoch 48
Validation prc-auc = 0.401173
Epoch 49
Loss = 2.8594e-01, PNorm = 33.5493, GNorm = 1.0811, lr_0 = 9.3122e-04
Validation prc-auc = 0.449589
Epoch 50
Validation prc-auc = 0.450890
Epoch 51
Validation prc-auc = 0.456604
Epoch 52
Validation prc-auc = 0.467379
Epoch 53
Validation prc-auc = 0.473291
Epoch 54
Loss = 3.4372e-01, PNorm = 33.6663, GNorm = 3.0110, lr_0 = 9.2326e-04
Validation prc-auc = 0.476427
Epoch 55
Validation prc-auc = 0.473147
Epoch 56
Validation prc-auc = 0.442386
Epoch 57
Validation prc-auc = 0.438189
Epoch 58
Validation prc-auc = 0.442035
Epoch 59
Loss = 2.3689e-01, PNorm = 33.7794, GNorm = 1.5898, lr_0 = 9.1537e-04
Validation prc-auc = 0.453570
Epoch 60
Validation prc-auc = 0.459312
Epoch 61
Validation prc-auc = 0.464099
Epoch 62
Validation prc-auc = 0.459248
Epoch 63
Validation prc-auc = 0.478924
Epoch 64
Loss = 2.7885e-01, PNorm = 33.9059, GNorm = 3.1663, lr_0 = 9.0754e-04
Validation prc-auc = 0.476205
Epoch 65
Validation prc-auc = 0.453605
Epoch 66
Validation prc-auc = 0.433805
Epoch 67
Validation prc-auc = 0.442290
Epoch 68
Validation prc-auc = 0.436485
Epoch 69
Loss = 2.3538e-01, PNorm = 34.0304, GNorm = 1.9798, lr_0 = 8.9978e-04
Validation prc-auc = 0.437307
Epoch 70
Validation prc-auc = 0.447141
Epoch 71
Validation prc-auc = 0.453323
Epoch 72
Validation prc-auc = 0.484977
Epoch 73
Validation prc-auc = 0.461073
Epoch 74
Loss = 2.1962e-01, PNorm = 34.1540, GNorm = 1.1431, lr_0 = 8.9209e-04
Validation prc-auc = 0.454887
Epoch 75
Validation prc-auc = 0.440012
Epoch 76
Validation prc-auc = 0.445442
Epoch 77
Validation prc-auc = 0.446862
Epoch 78
Validation prc-auc = 0.457508
Epoch 79
Loss = 8.6239e-02, PNorm = 34.2749, GNorm = 0.6059, lr_0 = 8.8447e-04
Validation prc-auc = 0.463250
Epoch 80
Validation prc-auc = 0.462153
Epoch 81
Validation prc-auc = 0.453693
Epoch 82
Validation prc-auc = 0.447766
Epoch 83
Validation prc-auc = 0.406749
Epoch 84
Loss = 5.6032e-01, PNorm = 34.3763, GNorm = 6.8975, lr_0 = 8.7691e-04
Validation prc-auc = 0.385403
Epoch 85
Validation prc-auc = 0.391109
Epoch 86
Validation prc-auc = 0.395067
Epoch 87
Validation prc-auc = 0.409275
Epoch 88
Validation prc-auc = 0.453091
Epoch 89
Loss = 2.8153e-01, PNorm = 34.4680, GNorm = 2.5426, lr_0 = 8.6941e-04
Validation prc-auc = 0.476356
Epoch 90
Validation prc-auc = 0.477426
Epoch 91
Validation prc-auc = 0.478007
Epoch 92
Validation prc-auc = 0.463408
Epoch 93
Validation prc-auc = 0.454592
Epoch 94
Loss = 2.8264e-01, PNorm = 34.5616, GNorm = 2.1358, lr_0 = 8.6198e-04
Validation prc-auc = 0.464006
Epoch 95
Validation prc-auc = 0.449281
Epoch 96
Validation prc-auc = 0.437024
Epoch 97
Validation prc-auc = 0.426198
Epoch 98
Validation prc-auc = 0.425323
Epoch 99
Loss = 1.9591e-01, PNorm = 34.6464, GNorm = 0.9588, lr_0 = 8.5461e-04
Validation prc-auc = 0.428952
Epoch 100
Validation prc-auc = 0.431175
Epoch 101
Validation prc-auc = 0.431187
Epoch 102
Validation prc-auc = 0.460683
Epoch 103
Validation prc-auc = 0.460967
Epoch 104
Loss = 1.4518e-01, PNorm = 34.7312, GNorm = 1.2690, lr_0 = 8.4730e-04
Validation prc-auc = 0.464538
Epoch 105
Validation prc-auc = 0.464148
Epoch 106
Validation prc-auc = 0.459538
Epoch 107
Validation prc-auc = 0.437622
Epoch 108
Validation prc-auc = 0.438221
Epoch 109
Loss = 8.7629e-02, PNorm = 34.8018, GNorm = 1.7183, lr_0 = 8.4006e-04
Validation prc-auc = 0.429663
Epoch 110
Validation prc-auc = 0.442029
Epoch 111
Validation prc-auc = 0.456330
Epoch 112
Validation prc-auc = 0.474677
Epoch 113
Validation prc-auc = 0.460650
Epoch 114
Loss = 1.0812e-01, PNorm = 34.8686, GNorm = 3.2616, lr_0 = 8.3288e-04
Validation prc-auc = 0.454839
Epoch 115
Validation prc-auc = 0.439917
Epoch 116
Validation prc-auc = 0.435710
Epoch 117
Validation prc-auc = 0.438155
Epoch 118
Validation prc-auc = 0.442883
Epoch 119
Loss = 6.9003e-02, PNorm = 34.9322, GNorm = 2.3365, lr_0 = 8.2576e-04
Validation prc-auc = 0.450859
Epoch 120
Validation prc-auc = 0.460259
Epoch 121
Validation prc-auc = 0.503945
Epoch 122
Validation prc-auc = 0.453746
Epoch 123
Validation prc-auc = 0.441108
Epoch 124
Loss = 8.3694e-02, PNorm = 34.9949, GNorm = 1.4070, lr_0 = 8.1870e-04
Validation prc-auc = 0.444418
Epoch 125
Validation prc-auc = 0.445433
Epoch 126
Validation prc-auc = 0.443254
Epoch 127
Validation prc-auc = 0.438586
Epoch 128
Validation prc-auc = 0.439523
Epoch 129
Loss = 6.6589e-02, PNorm = 35.0532, GNorm = 1.1686, lr_0 = 8.1170e-04
Validation prc-auc = 0.438461
Epoch 130
Validation prc-auc = 0.431564
Epoch 131
Validation prc-auc = 0.434084
Epoch 132
Validation prc-auc = 0.439114
Epoch 133
Validation prc-auc = 0.435687
Epoch 134
Loss = 6.6529e-02, PNorm = 35.1122, GNorm = 2.1620, lr_0 = 8.0476e-04
Validation prc-auc = 0.446163
Epoch 135
Validation prc-auc = 0.470309
Epoch 136
Validation prc-auc = 0.469978
Epoch 137
Validation prc-auc = 0.460117
Epoch 138
Validation prc-auc = 0.468912
Epoch 139
Loss = 4.9705e-02, PNorm = 35.1617, GNorm = 1.5852, lr_0 = 7.9788e-04
Validation prc-auc = 0.469148
Epoch 140
Validation prc-auc = 0.445304
Epoch 141
Validation prc-auc = 0.456802
Epoch 142
Validation prc-auc = 0.457465
Epoch 143
Validation prc-auc = 0.445580
Epoch 144
Loss = 1.3979e-01, PNorm = 35.2121, GNorm = 2.3277, lr_0 = 7.9106e-04
Validation prc-auc = 0.451769
Epoch 145
Validation prc-auc = 0.464080
Epoch 146
Validation prc-auc = 0.468239
Epoch 147
Validation prc-auc = 0.454566
Epoch 148
Validation prc-auc = 0.450901
Epoch 149
Loss = 1.3537e-01, PNorm = 35.2657, GNorm = 2.4532, lr_0 = 7.8430e-04
Validation prc-auc = 0.455598
Epoch 150
Validation prc-auc = 0.443148
Epoch 151
Validation prc-auc = 0.434562
Epoch 152
Validation prc-auc = 0.425214
Epoch 153
Validation prc-auc = 0.418622
Epoch 154
Loss = 6.3882e-02, PNorm = 35.3205, GNorm = 1.6167, lr_0 = 7.7759e-04
Validation prc-auc = 0.420042
Epoch 155
Validation prc-auc = 0.446592
Epoch 156
Validation prc-auc = 0.460415
Epoch 157
Validation prc-auc = 0.465254
Epoch 158
Validation prc-auc = 0.458678
Epoch 159
Loss = 4.2580e-02, PNorm = 35.3749, GNorm = 2.0223, lr_0 = 7.7095e-04
Validation prc-auc = 0.448704
Epoch 160
Validation prc-auc = 0.460833
Epoch 161
Validation prc-auc = 0.470334
Epoch 162
Validation prc-auc = 0.469513
Epoch 163
Validation prc-auc = 0.462815
Epoch 164
Loss = 5.8099e-02, PNorm = 35.4225, GNorm = 0.5457, lr_0 = 7.6436e-04
Validation prc-auc = 0.419493
Epoch 165
Validation prc-auc = 0.418150
Epoch 166
Validation prc-auc = 0.419330
Epoch 167
Validation prc-auc = 0.410913
Epoch 168
Validation prc-auc = 0.434781
Epoch 169
Loss = 4.0122e-02, PNorm = 35.4698, GNorm = 0.9720, lr_0 = 7.5782e-04
Validation prc-auc = 0.438897
Epoch 170
Validation prc-auc = 0.444547
Epoch 171
Validation prc-auc = 0.440708
Epoch 172
Validation prc-auc = 0.452193
Epoch 173
Validation prc-auc = 0.444145
Epoch 174
Loss = 5.2915e-02, PNorm = 35.5101, GNorm = 0.6501, lr_0 = 7.5134e-04
Validation prc-auc = 0.414924
Epoch 175
Validation prc-auc = 0.406879
Epoch 176
Validation prc-auc = 0.402347
Epoch 177
Validation prc-auc = 0.397422
Epoch 178
Validation prc-auc = 0.437440
Epoch 179
Loss = 3.3951e-02, PNorm = 35.5512, GNorm = 0.5861, lr_0 = 7.4492e-04
Validation prc-auc = 0.452372
Epoch 180
Validation prc-auc = 0.466241
Epoch 181
Validation prc-auc = 0.460032
Epoch 182
Validation prc-auc = 0.456055
Epoch 183
Validation prc-auc = 0.456650
Epoch 184
Loss = 3.9391e-02, PNorm = 35.5973, GNorm = 0.8870, lr_0 = 7.3855e-04
Validation prc-auc = 0.458299
Epoch 185
Validation prc-auc = 0.439650
Epoch 186
Validation prc-auc = 0.438020
Epoch 187
Validation prc-auc = 0.437187
Epoch 188
Validation prc-auc = 0.434757
Epoch 189
Loss = 2.7082e-02, PNorm = 35.6361, GNorm = 0.9679, lr_0 = 7.3224e-04
Validation prc-auc = 0.433121
Epoch 190
Validation prc-auc = 0.430300
Epoch 191
Validation prc-auc = 0.381025
Epoch 192
Validation prc-auc = 0.443738
Epoch 193
Validation prc-auc = 0.436449
Epoch 194
Loss = 9.7338e-02, PNorm = 35.6747, GNorm = 2.1751, lr_0 = 7.2598e-04
Validation prc-auc = 0.452067
Epoch 195
Validation prc-auc = 0.458928
Epoch 196
Validation prc-auc = 0.446596
Epoch 197
Validation prc-auc = 0.424931
Epoch 198
Validation prc-auc = 0.432019
Epoch 199
Loss = 3.9160e-02, PNorm = 35.7172, GNorm = 1.0629, lr_0 = 7.1977e-04
Validation prc-auc = 0.453704
Epoch 200
Validation prc-auc = 0.460201
Epoch 201
Validation prc-auc = 0.454935
Epoch 202
Validation prc-auc = 0.449526
Epoch 203
Validation prc-auc = 0.444966
Epoch 204
Loss = 3.3598e-02, PNorm = 35.7571, GNorm = 1.0263, lr_0 = 7.1362e-04
Validation prc-auc = 0.447410
Epoch 205
Validation prc-auc = 0.451122
Epoch 206
Validation prc-auc = 0.441593
Epoch 207
Validation prc-auc = 0.427158
Epoch 208
Validation prc-auc = 0.425574
Epoch 209
Loss = 2.7522e-02, PNorm = 35.7971, GNorm = 0.1989, lr_0 = 7.0752e-04
Validation prc-auc = 0.401310
Epoch 210
Validation prc-auc = 0.400104
Epoch 211
Validation prc-auc = 0.427836
Epoch 212
Validation prc-auc = 0.411542
Epoch 213
Validation prc-auc = 0.428127
Epoch 214
Loss = 1.8204e-02, PNorm = 35.8351, GNorm = 0.5734, lr_0 = 7.0147e-04
Validation prc-auc = 0.428818
Epoch 215
Validation prc-auc = 0.430187
Epoch 216
Validation prc-auc = 0.381906
Epoch 217
Validation prc-auc = 0.383164
Epoch 218
Validation prc-auc = 0.459631
Epoch 219
Loss = 6.2637e-03, PNorm = 35.8657, GNorm = 0.1970, lr_0 = 6.9548e-04
Validation prc-auc = 0.447497
Epoch 220
Validation prc-auc = 0.462877
Epoch 221
Validation prc-auc = 0.386654
Epoch 222
Validation prc-auc = 0.372302
Epoch 223
Validation prc-auc = 0.364769
Epoch 224
Loss = 8.7102e-02, PNorm = 35.9016, GNorm = 2.4686, lr_0 = 6.8953e-04
Validation prc-auc = 0.366737
Epoch 225
Validation prc-auc = 0.369576
Epoch 226
Validation prc-auc = 0.371377
Epoch 227
Validation prc-auc = 0.439562
Epoch 228
Validation prc-auc = 0.409372
Epoch 229
Loss = 9.3250e-02, PNorm = 35.9450, GNorm = 0.7852, lr_0 = 6.8364e-04
Validation prc-auc = 0.438560
Epoch 230
Validation prc-auc = 0.414356
Epoch 231
Validation prc-auc = 0.436800
Epoch 232
Validation prc-auc = 0.436862
Epoch 233
Validation prc-auc = 0.440859
Epoch 234
Loss = 8.6821e-02, PNorm = 35.9889, GNorm = 2.1687, lr_0 = 6.7779e-04
Validation prc-auc = 0.413120
Epoch 235
Validation prc-auc = 0.408153
Epoch 236
Validation prc-auc = 0.427659
Epoch 237
Validation prc-auc = 0.418107
Epoch 238
Validation prc-auc = 0.414838
Epoch 239
Loss = 4.6509e-02, PNorm = 36.0275, GNorm = 0.3294, lr_0 = 6.7200e-04
Validation prc-auc = 0.415595
Epoch 240
Validation prc-auc = 0.389302
Epoch 241
Validation prc-auc = 0.417739
Epoch 242
Validation prc-auc = 0.422399
Epoch 243
Validation prc-auc = 0.440556
Epoch 244
Loss = 6.1673e-02, PNorm = 36.0707, GNorm = 2.7000, lr_0 = 6.6625e-04
Validation prc-auc = 0.446261
Epoch 245
Validation prc-auc = 0.424621
Epoch 246
Validation prc-auc = 0.429009
Epoch 247
Validation prc-auc = 0.455008
Epoch 248
Validation prc-auc = 0.450536
Epoch 249
Loss = 6.6854e-02, PNorm = 36.1058, GNorm = 2.2180, lr_0 = 6.6056e-04
Validation prc-auc = 0.439967
Epoch 250
Validation prc-auc = 0.440552
Epoch 251
Validation prc-auc = 0.439530
Epoch 252
Validation prc-auc = 0.437197
Epoch 253
Validation prc-auc = 0.437565
Epoch 254
Loss = 8.7302e-03, PNorm = 36.1342, GNorm = 0.3001, lr_0 = 6.5491e-04
Validation prc-auc = 0.427178
Epoch 255
Validation prc-auc = 0.426741
Epoch 256
Validation prc-auc = 0.417172
Epoch 257
Validation prc-auc = 0.417970
Epoch 258
Validation prc-auc = 0.408787
Epoch 259
Loss = 3.3432e-02, PNorm = 36.1595, GNorm = 1.3494, lr_0 = 6.4931e-04
Validation prc-auc = 0.409754
Epoch 260
Validation prc-auc = 0.420402
Epoch 261
Validation prc-auc = 0.419629
Epoch 262
Validation prc-auc = 0.428322
Epoch 263
Validation prc-auc = 0.433398
Epoch 264
Loss = 2.4759e-02, PNorm = 36.1862, GNorm = 0.3161, lr_0 = 6.4376e-04
Validation prc-auc = 0.440016
Epoch 265
Validation prc-auc = 0.455921
Epoch 266
Validation prc-auc = 0.455533
Epoch 267
Validation prc-auc = 0.451408
Epoch 268
Validation prc-auc = 0.453928
Epoch 269
Loss = 5.6743e-02, PNorm = 36.2149, GNorm = 0.8154, lr_0 = 6.3826e-04
Validation prc-auc = 0.446939
Epoch 270
Validation prc-auc = 0.419441
Epoch 271
Validation prc-auc = 0.444111
Epoch 272
Validation prc-auc = 0.444051
Epoch 273
Validation prc-auc = 0.441231
Epoch 274
Loss = 2.7690e-02, PNorm = 36.2352, GNorm = 0.2777, lr_0 = 6.3280e-04
Validation prc-auc = 0.433143
Epoch 275
Validation prc-auc = 0.433318
Epoch 276
Validation prc-auc = 0.432932
Epoch 277
Validation prc-auc = 0.432576
Epoch 278
Validation prc-auc = 0.432777
Epoch 279
Loss = 6.9627e-03, PNorm = 36.2553, GNorm = 0.1688, lr_0 = 6.2739e-04
Validation prc-auc = 0.409205
Epoch 280
Validation prc-auc = 0.411693
Epoch 281
Validation prc-auc = 0.411038
Epoch 282
Validation prc-auc = 0.436598
Epoch 283
Validation prc-auc = 0.434881
Epoch 284
Loss = 6.4507e-02, PNorm = 36.2757, GNorm = 1.6609, lr_0 = 6.2203e-04
Validation prc-auc = 0.436544
Epoch 285
Validation prc-auc = 0.409561
Epoch 286
Validation prc-auc = 0.433071
Epoch 287
Validation prc-auc = 0.425598
Epoch 288
Validation prc-auc = 0.426228
Epoch 289
Loss = 1.6038e-02, PNorm = 36.2948, GNorm = 1.1474, lr_0 = 6.1671e-04
Validation prc-auc = 0.419726
Epoch 290
Validation prc-auc = 0.420109
Epoch 291
Validation prc-auc = 0.420338
Epoch 292
Validation prc-auc = 0.425992
Epoch 293
Validation prc-auc = 0.423054
Epoch 294
Loss = 1.1332e-02, PNorm = 36.3183, GNorm = 0.4592, lr_0 = 6.1144e-04
Validation prc-auc = 0.419625
Epoch 295
Validation prc-auc = 0.425579
Epoch 296
Validation prc-auc = 0.426443
Epoch 297
Validation prc-auc = 0.426613
Epoch 298
Validation prc-auc = 0.426821
Epoch 299
Loss = 5.9643e-03, PNorm = 36.3431, GNorm = 0.5177, lr_0 = 6.0621e-04
Validation prc-auc = 0.429568
Model 0 best validation prc-auc = 0.503945 on epoch 121
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.446414
Ensemble test prc-auc = 0.446414
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.081172
Epoch 1
Validation prc-auc = 0.078490
Epoch 2
Validation prc-auc = 0.079272
Epoch 3
Validation prc-auc = 0.081600
Epoch 4
Loss = 8.2979e-01, PNorm = 32.8243, GNorm = 2.1175, lr_0 = 6.5000e-04
Validation prc-auc = 0.098549
Epoch 5
Validation prc-auc = 0.122122
Epoch 6
Validation prc-auc = 0.166156
Epoch 7
Validation prc-auc = 0.266228
Epoch 8
Validation prc-auc = 0.282847
Epoch 9
Loss = 6.0916e-01, PNorm = 32.8828, GNorm = 2.3152, lr_0 = 9.9743e-04
Validation prc-auc = 0.306244
Epoch 10
Validation prc-auc = 0.307963
Epoch 11
Validation prc-auc = 0.357563
Epoch 12
Validation prc-auc = 0.360639
Epoch 13
Validation prc-auc = 0.383931
Epoch 14
Loss = 6.4611e-01, PNorm = 32.9576, GNorm = 5.1081, lr_0 = 9.8890e-04
Validation prc-auc = 0.375268
Epoch 15
Validation prc-auc = 0.379256
Epoch 16
Validation prc-auc = 0.359729
Epoch 17
Validation prc-auc = 0.353313
Epoch 18
Validation prc-auc = 0.351074
Epoch 19
Loss = 5.8358e-01, PNorm = 33.0069, GNorm = 1.0250, lr_0 = 9.8045e-04
Validation prc-auc = 0.335384
Epoch 20
Validation prc-auc = 0.340425
Epoch 21
Validation prc-auc = 0.364468
Epoch 22
Validation prc-auc = 0.387279
Epoch 23
Validation prc-auc = 0.390250
Epoch 24
Loss = 4.5697e-01, PNorm = 33.0786, GNorm = 1.3151, lr_0 = 9.7207e-04
Validation prc-auc = 0.398838
Epoch 25
Validation prc-auc = 0.412433
Epoch 26
Validation prc-auc = 0.421926
Epoch 27
Validation prc-auc = 0.428060
Epoch 28
Validation prc-auc = 0.429650
Epoch 29
Loss = 4.5498e-01, PNorm = 33.1554, GNorm = 0.9539, lr_0 = 9.6376e-04
Validation prc-auc = 0.412278
Epoch 30
Validation prc-auc = 0.409737
Epoch 31
Validation prc-auc = 0.414583
Epoch 32
Validation prc-auc = 0.410706
Epoch 33
Validation prc-auc = 0.427709
Epoch 34
Loss = 4.7158e-01, PNorm = 33.2334, GNorm = 1.2160, lr_0 = 9.5552e-04
Validation prc-auc = 0.420804
Epoch 35
Validation prc-auc = 0.419545
Epoch 36
Validation prc-auc = 0.422199
Epoch 37
Validation prc-auc = 0.426299
Epoch 38
Validation prc-auc = 0.433868
Epoch 39
Loss = 4.5376e-01, PNorm = 33.3268, GNorm = 1.1128, lr_0 = 9.4735e-04
Validation prc-auc = 0.434706
Epoch 40
Validation prc-auc = 0.451507
Epoch 41
Validation prc-auc = 0.453516
Epoch 42
Validation prc-auc = 0.452259
Epoch 43
Validation prc-auc = 0.447679
Epoch 44
Loss = 3.1578e-01, PNorm = 33.4275, GNorm = 2.4831, lr_0 = 9.3925e-04
Validation prc-auc = 0.445779
Epoch 45
Validation prc-auc = 0.445733
Epoch 46
Validation prc-auc = 0.448351
Epoch 47
Validation prc-auc = 0.457645
Epoch 48
Validation prc-auc = 0.452017
Epoch 49
Loss = 3.1998e-01, PNorm = 33.5288, GNorm = 1.2726, lr_0 = 9.3122e-04
Validation prc-auc = 0.463741
Epoch 50
Validation prc-auc = 0.475441
Epoch 51
Validation prc-auc = 0.452778
Epoch 52
Validation prc-auc = 0.464991
Epoch 53
Validation prc-auc = 0.457869
Epoch 54
Loss = 3.5897e-01, PNorm = 33.6292, GNorm = 4.3547, lr_0 = 9.2326e-04
Validation prc-auc = 0.474878
Epoch 55
Validation prc-auc = 0.479201
Epoch 56
Validation prc-auc = 0.445083
Epoch 57
Validation prc-auc = 0.440456
Epoch 58
Validation prc-auc = 0.450341
Epoch 59
Loss = 3.3554e-01, PNorm = 33.7301, GNorm = 1.4647, lr_0 = 9.1537e-04
Validation prc-auc = 0.447892
Epoch 60
Validation prc-auc = 0.445803
Epoch 61
Validation prc-auc = 0.453534
Epoch 62
Validation prc-auc = 0.437864
Epoch 63
Validation prc-auc = 0.448830
Epoch 64
Loss = 3.5295e-01, PNorm = 33.8498, GNorm = 1.5577, lr_0 = 9.0754e-04
Validation prc-auc = 0.489725
Epoch 65
Validation prc-auc = 0.482106
Epoch 66
Validation prc-auc = 0.483717
Epoch 67
Validation prc-auc = 0.475775
Epoch 68
Validation prc-auc = 0.457692
Epoch 69
Loss = 1.9504e-01, PNorm = 33.9614, GNorm = 1.4124, lr_0 = 8.9978e-04
Validation prc-auc = 0.443660
Epoch 70
Validation prc-auc = 0.460487
Epoch 71
Validation prc-auc = 0.493431
Epoch 72
Validation prc-auc = 0.488554
Epoch 73
Validation prc-auc = 0.466002
Epoch 74
Loss = 1.5847e-01, PNorm = 34.0906, GNorm = 0.7359, lr_0 = 8.9209e-04
Validation prc-auc = 0.445189
Epoch 75
Validation prc-auc = 0.442158
Epoch 76
Validation prc-auc = 0.444207
Epoch 77
Validation prc-auc = 0.435803
Epoch 78
Validation prc-auc = 0.480875
Epoch 79
Loss = 1.7972e-01, PNorm = 34.2084, GNorm = 5.9107, lr_0 = 8.8447e-04
Validation prc-auc = 0.473119
Epoch 80
Validation prc-auc = 0.455559
Epoch 81
Validation prc-auc = 0.474630
Epoch 82
Validation prc-auc = 0.450376
Epoch 83
Validation prc-auc = 0.453796
Epoch 84
Loss = 1.7254e-01, PNorm = 34.3115, GNorm = 2.3126, lr_0 = 8.7691e-04
Validation prc-auc = 0.464858
Epoch 85
Validation prc-auc = 0.471746
Epoch 86
Validation prc-auc = 0.482561
Epoch 87
Validation prc-auc = 0.478107
Epoch 88
Validation prc-auc = 0.416389
Epoch 89
Loss = 2.0341e-01, PNorm = 34.4087, GNorm = 1.5746, lr_0 = 8.6941e-04
Validation prc-auc = 0.434510
Epoch 90
Validation prc-auc = 0.447285
Epoch 91
Validation prc-auc = 0.454914
Epoch 92
Validation prc-auc = 0.490011
Epoch 93
Validation prc-auc = 0.479538
Epoch 94
Loss = 2.1247e-01, PNorm = 34.4972, GNorm = 3.5642, lr_0 = 8.6198e-04
Validation prc-auc = 0.464734
Epoch 95
Validation prc-auc = 0.454827
Epoch 96
Validation prc-auc = 0.453946
Epoch 97
Validation prc-auc = 0.450851
Epoch 98
Validation prc-auc = 0.450996
Epoch 99
Loss = 1.3209e-01, PNorm = 34.5845, GNorm = 0.8111, lr_0 = 8.5461e-04
Validation prc-auc = 0.440460
Epoch 100
Validation prc-auc = 0.432074
Epoch 101
Validation prc-auc = 0.428244
Epoch 102
Validation prc-auc = 0.427935
Epoch 103
Validation prc-auc = 0.427192
Epoch 104
Loss = 8.6105e-02, PNorm = 34.6715, GNorm = 2.7167, lr_0 = 8.4730e-04
Validation prc-auc = 0.422691
Epoch 105
Validation prc-auc = 0.423686
Epoch 106
Validation prc-auc = 0.440761
Epoch 107
Validation prc-auc = 0.467946
Epoch 108
Validation prc-auc = 0.475835
Epoch 109
Loss = 1.1872e-01, PNorm = 34.7540, GNorm = 1.6998, lr_0 = 8.4006e-04
Validation prc-auc = 0.476797
Epoch 110
Validation prc-auc = 0.454713
Epoch 111
Validation prc-auc = 0.431659
Epoch 112
Validation prc-auc = 0.364339
Epoch 113
Validation prc-auc = 0.416945
Epoch 114
Loss = 8.9282e-02, PNorm = 34.8299, GNorm = 0.5672, lr_0 = 8.3288e-04
Validation prc-auc = 0.439045
Epoch 115
Validation prc-auc = 0.440462
Epoch 116
Validation prc-auc = 0.446987
Epoch 117
Validation prc-auc = 0.449453
Epoch 118
Validation prc-auc = 0.448208
Epoch 119
Loss = 8.4666e-02, PNorm = 34.9127, GNorm = 0.4514, lr_0 = 8.2576e-04
Validation prc-auc = 0.450577
Epoch 120
Validation prc-auc = 0.451035
Epoch 121
Validation prc-auc = 0.477642
Epoch 122
Validation prc-auc = 0.474828
Epoch 123
Validation prc-auc = 0.474033
Epoch 124
Loss = 1.2242e-01, PNorm = 34.9906, GNorm = 1.4705, lr_0 = 8.1870e-04
Validation prc-auc = 0.473913
Epoch 125
Validation prc-auc = 0.448083
Epoch 126
Validation prc-auc = 0.445778
Epoch 127
Validation prc-auc = 0.449204
Epoch 128
Validation prc-auc = 0.448780
Epoch 129
Loss = 1.1477e-01, PNorm = 35.0566, GNorm = 3.0166, lr_0 = 8.1170e-04
Validation prc-auc = 0.443352
Epoch 130
Validation prc-auc = 0.450943
Epoch 131
Validation prc-auc = 0.461738
Epoch 132
Validation prc-auc = 0.451185
Epoch 133
Validation prc-auc = 0.449710
Epoch 134
Loss = 3.8064e-02, PNorm = 35.1131, GNorm = 0.5604, lr_0 = 8.0476e-04
Validation prc-auc = 0.447409
Epoch 135
Validation prc-auc = 0.450214
Epoch 136
Validation prc-auc = 0.449743
Epoch 137
Validation prc-auc = 0.455573
Epoch 138
Validation prc-auc = 0.449495
Epoch 139
Loss = 1.5756e-01, PNorm = 35.1637, GNorm = 1.5902, lr_0 = 7.9788e-04
Validation prc-auc = 0.450135
Epoch 140
Validation prc-auc = 0.440707
Epoch 141
Validation prc-auc = 0.462611
Epoch 142
Validation prc-auc = 0.463718
Epoch 143
Validation prc-auc = 0.462581
Epoch 144
Loss = 3.8127e-02, PNorm = 35.2181, GNorm = 0.5454, lr_0 = 7.9106e-04
Validation prc-auc = 0.419148
Epoch 145
Validation prc-auc = 0.393399
Epoch 146
Validation prc-auc = 0.407286
Epoch 147
Validation prc-auc = 0.432199
Epoch 148
Validation prc-auc = 0.451898
Epoch 149
Loss = 1.0897e-01, PNorm = 35.2760, GNorm = 2.8984, lr_0 = 7.8430e-04
Validation prc-auc = 0.471139
Epoch 150
Validation prc-auc = 0.481670
Epoch 151
Validation prc-auc = 0.444510
Epoch 152
Validation prc-auc = 0.458518
Epoch 153
Validation prc-auc = 0.475713
Epoch 154
Loss = 1.2147e-01, PNorm = 35.3275, GNorm = 2.9274, lr_0 = 7.7759e-04
Validation prc-auc = 0.479606
Epoch 155
Validation prc-auc = 0.450989
Epoch 156
Validation prc-auc = 0.448654
Epoch 157
Validation prc-auc = 0.445411
Epoch 158
Validation prc-auc = 0.450654
Epoch 159
Loss = 7.5722e-02, PNorm = 35.3901, GNorm = 1.0872, lr_0 = 7.7095e-04
Validation prc-auc = 0.451403
Epoch 160
Validation prc-auc = 0.451706
Epoch 161
Validation prc-auc = 0.457924
Epoch 162
Validation prc-auc = 0.459120
Epoch 163
Validation prc-auc = 0.450950
Epoch 164
Loss = 3.0829e-02, PNorm = 35.4464, GNorm = 0.6308, lr_0 = 7.6436e-04
Validation prc-auc = 0.445749
Epoch 165
Validation prc-auc = 0.445672
Epoch 166
Validation prc-auc = 0.440158
Epoch 167
Validation prc-auc = 0.440447
Epoch 168
Validation prc-auc = 0.439117
Epoch 169
Loss = 4.1042e-02, PNorm = 35.4869, GNorm = 1.1560, lr_0 = 7.5782e-04
Validation prc-auc = 0.445643
Epoch 170
Validation prc-auc = 0.444032
Epoch 171
Validation prc-auc = 0.444340
Epoch 172
Validation prc-auc = 0.447283
Epoch 173
Validation prc-auc = 0.435962
Epoch 174
Loss = 4.3300e-02, PNorm = 35.5223, GNorm = 1.9888, lr_0 = 7.5134e-04
Validation prc-auc = 0.426961
Epoch 175
Validation prc-auc = 0.433903
Epoch 176
Validation prc-auc = 0.437628
Epoch 177
Validation prc-auc = 0.438123
Epoch 178
Validation prc-auc = 0.446874
Epoch 179
Loss = 2.9435e-02, PNorm = 35.5689, GNorm = 0.9455, lr_0 = 7.4492e-04
Validation prc-auc = 0.448814
Epoch 180
Validation prc-auc = 0.446753
Epoch 181
Validation prc-auc = 0.438077
Epoch 182
Validation prc-auc = 0.426528
Epoch 183
Validation prc-auc = 0.421339
Epoch 184
Loss = 3.9238e-02, PNorm = 35.6127, GNorm = 1.2026, lr_0 = 7.3855e-04
Validation prc-auc = 0.376583
Epoch 185
Validation prc-auc = 0.399846
Epoch 186
Validation prc-auc = 0.426070
Epoch 187
Validation prc-auc = 0.436963
Epoch 188
Validation prc-auc = 0.448095
Epoch 189
Loss = 2.2206e-02, PNorm = 35.6544, GNorm = 0.2572, lr_0 = 7.3224e-04
Validation prc-auc = 0.453328
Epoch 190
Validation prc-auc = 0.454369
Epoch 191
Validation prc-auc = 0.453257
Epoch 192
Validation prc-auc = 0.449598
Epoch 193
Validation prc-auc = 0.454413
Epoch 194
Loss = 1.5248e-02, PNorm = 35.6891, GNorm = 0.3395, lr_0 = 7.2598e-04
Validation prc-auc = 0.454977
Epoch 195
Validation prc-auc = 0.455410
Epoch 196
Validation prc-auc = 0.448680
Epoch 197
Validation prc-auc = 0.443971
Epoch 198
Validation prc-auc = 0.449871
Epoch 199
Loss = 2.7966e-02, PNorm = 35.7256, GNorm = 1.6903, lr_0 = 7.1977e-04
Validation prc-auc = 0.449757
Epoch 200
Validation prc-auc = 0.446189
Epoch 201
Validation prc-auc = 0.438474
Epoch 202
Validation prc-auc = 0.438838
Epoch 203
Validation prc-auc = 0.448986
Epoch 204
Loss = 4.2434e-02, PNorm = 35.7629, GNorm = 0.5714, lr_0 = 7.1362e-04
Validation prc-auc = 0.430479
Epoch 205
Validation prc-auc = 0.450549
Epoch 206
Validation prc-auc = 0.443621
Epoch 207
Validation prc-auc = 0.447449
Epoch 208
Validation prc-auc = 0.456493
Epoch 209
Loss = 2.1338e-02, PNorm = 35.7953, GNorm = 1.6763, lr_0 = 7.0752e-04
Validation prc-auc = 0.460363
Epoch 210
Validation prc-auc = 0.453955
Epoch 211
Validation prc-auc = 0.446092
Epoch 212
Validation prc-auc = 0.444690
Epoch 213
Validation prc-auc = 0.456702
Epoch 214
Loss = 1.8847e-02, PNorm = 35.8203, GNorm = 0.3874, lr_0 = 7.0147e-04
Validation prc-auc = 0.460831
Epoch 215
Validation prc-auc = 0.451264
Epoch 216
Validation prc-auc = 0.447828
Epoch 217
Validation prc-auc = 0.455298
Epoch 218
Validation prc-auc = 0.428711
Epoch 219
Loss = 2.5046e-02, PNorm = 35.8466, GNorm = 0.4786, lr_0 = 6.9548e-04
Validation prc-auc = 0.440078
Epoch 220
Validation prc-auc = 0.432144
Epoch 221
Validation prc-auc = 0.426923
Epoch 222
Validation prc-auc = 0.429548
Epoch 223
Validation prc-auc = 0.428317
Epoch 224
Loss = 1.6613e-02, PNorm = 35.8790, GNorm = 0.2739, lr_0 = 6.8953e-04
Validation prc-auc = 0.451416
Epoch 225
Validation prc-auc = 0.454054
Epoch 226
Validation prc-auc = 0.454694
Epoch 227
Validation prc-auc = 0.445256
Epoch 228
Validation prc-auc = 0.440502
Epoch 229
Loss = 7.6890e-03, PNorm = 35.9072, GNorm = 0.3814, lr_0 = 6.8364e-04
Validation prc-auc = 0.435952
Epoch 230
Validation prc-auc = 0.428920
Epoch 231
Validation prc-auc = 0.434546
Epoch 232
Validation prc-auc = 0.433373
Epoch 233
Validation prc-auc = 0.433312
Epoch 234
Loss = 8.3026e-02, PNorm = 35.9380, GNorm = 2.0263, lr_0 = 6.7779e-04
Validation prc-auc = 0.442803
Epoch 235
Validation prc-auc = 0.449636
Epoch 236
Validation prc-auc = 0.449464
Epoch 237
Validation prc-auc = 0.409563
Epoch 238
Validation prc-auc = 0.412844
Epoch 239
Loss = 3.2351e-02, PNorm = 35.9712, GNorm = 1.0874, lr_0 = 6.7200e-04
Validation prc-auc = 0.453719
Epoch 240
Validation prc-auc = 0.460096
Epoch 241
Validation prc-auc = 0.456003
Epoch 242
Validation prc-auc = 0.447880
Epoch 243
Validation prc-auc = 0.438204
Epoch 244
Loss = 2.7729e-02, PNorm = 35.9983, GNorm = 0.9041, lr_0 = 6.6625e-04
Validation prc-auc = 0.438985
Epoch 245
Validation prc-auc = 0.441420
Epoch 246
Validation prc-auc = 0.453226
Epoch 247
Validation prc-auc = 0.452300
Epoch 248
Validation prc-auc = 0.446286
Epoch 249
Loss = 6.4031e-03, PNorm = 36.0252, GNorm = 0.1734, lr_0 = 6.6056e-04
Validation prc-auc = 0.444550
Epoch 250
Validation prc-auc = 0.431964
Epoch 251
Validation prc-auc = 0.427740
Epoch 252
Validation prc-auc = 0.425893
Epoch 253
Validation prc-auc = 0.393674
Epoch 254
Loss = 7.0830e-03, PNorm = 36.0549, GNorm = 0.1056, lr_0 = 6.5491e-04
Validation prc-auc = 0.363816
Epoch 255
Validation prc-auc = 0.419814
Epoch 256
Validation prc-auc = 0.433888
Epoch 257
Validation prc-auc = 0.434217
Epoch 258
Validation prc-auc = 0.431638
Epoch 259
Loss = 1.6059e-02, PNorm = 36.0840, GNorm = 1.2707, lr_0 = 6.4931e-04
Validation prc-auc = 0.432655
Epoch 260
Validation prc-auc = 0.434326
Epoch 261
Validation prc-auc = 0.441744
Epoch 262
Validation prc-auc = 0.452239
Epoch 263
Validation prc-auc = 0.450739
Epoch 264
Loss = 6.1373e-03, PNorm = 36.1074, GNorm = 0.3574, lr_0 = 6.4376e-04
Validation prc-auc = 0.441535
Epoch 265
Validation prc-auc = 0.438460
Epoch 266
Validation prc-auc = 0.434569
Epoch 267
Validation prc-auc = 0.435417
Epoch 268
Validation prc-auc = 0.431134
Epoch 269
Loss = 2.3428e-02, PNorm = 36.1294, GNorm = 0.1735, lr_0 = 6.3826e-04
Validation prc-auc = 0.429706
Epoch 270
Validation prc-auc = 0.427492
Epoch 271
Validation prc-auc = 0.427093
Epoch 272
Validation prc-auc = 0.422421
Epoch 273
Validation prc-auc = 0.422569
Epoch 274
Loss = 3.9031e-02, PNorm = 36.1471, GNorm = 0.6766, lr_0 = 6.3280e-04
Validation prc-auc = 0.456605
Epoch 275
Validation prc-auc = 0.460449
Epoch 276
Validation prc-auc = 0.459899
Epoch 277
Validation prc-auc = 0.459440
Epoch 278
Validation prc-auc = 0.460575
Epoch 279
Loss = 3.0616e-02, PNorm = 36.1694, GNorm = 0.1179, lr_0 = 6.2739e-04
Validation prc-auc = 0.469651
Epoch 280
Validation prc-auc = 0.457683
Epoch 281
Validation prc-auc = 0.444108
Epoch 282
Validation prc-auc = 0.442024
Epoch 283
Validation prc-auc = 0.440460
Epoch 284
Loss = 1.8326e-02, PNorm = 36.1973, GNorm = 0.7423, lr_0 = 6.2203e-04
Validation prc-auc = 0.437340
Epoch 285
Validation prc-auc = 0.432494
Epoch 286
Validation prc-auc = 0.430499
Epoch 287
Validation prc-auc = 0.430443
Epoch 288
Validation prc-auc = 0.431603
Epoch 289
Loss = 1.3561e-02, PNorm = 36.2238, GNorm = 0.3708, lr_0 = 6.1671e-04
Validation prc-auc = 0.435330
Epoch 290
Validation prc-auc = 0.438182
Epoch 291
Validation prc-auc = 0.439845
Epoch 292
Validation prc-auc = 0.435101
Epoch 293
Validation prc-auc = 0.441879
Epoch 294
Loss = 9.7242e-03, PNorm = 36.2516, GNorm = 0.2954, lr_0 = 6.1144e-04
Validation prc-auc = 0.443086
Epoch 295
Validation prc-auc = 0.442342
Epoch 296
Validation prc-auc = 0.441822
Epoch 297
Validation prc-auc = 0.438794
Epoch 298
Validation prc-auc = 0.433483
Epoch 299
Loss = 1.3008e-02, PNorm = 36.2760, GNorm = 0.1168, lr_0 = 6.0621e-04
Validation prc-auc = 0.434189
Model 0 best validation prc-auc = 0.493431 on epoch 71
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.661006
Ensemble test prc-auc = 0.661006
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.081430
Epoch 1
Validation prc-auc = 0.079436
Epoch 2
Validation prc-auc = 0.079839
Epoch 3
Validation prc-auc = 0.083635
Epoch 4
Loss = 8.2028e-01, PNorm = 32.8255, GNorm = 2.3193, lr_0 = 6.5000e-04
Validation prc-auc = 0.100242
Epoch 5
Validation prc-auc = 0.127276
Epoch 6
Validation prc-auc = 0.156408
Epoch 7
Validation prc-auc = 0.167526
Epoch 8
Validation prc-auc = 0.295082
Epoch 9
Loss = 5.9322e-01, PNorm = 32.8887, GNorm = 2.5006, lr_0 = 9.9743e-04
Validation prc-auc = 0.283113
Epoch 10
Validation prc-auc = 0.340280
Epoch 11
Validation prc-auc = 0.346931
Epoch 12
Validation prc-auc = 0.321485
Epoch 13
Validation prc-auc = 0.369404
Epoch 14
Loss = 4.7297e-01, PNorm = 32.9696, GNorm = 1.1732, lr_0 = 9.8890e-04
Validation prc-auc = 0.389116
Epoch 15
Validation prc-auc = 0.344094
Epoch 16
Validation prc-auc = 0.363550
Epoch 17
Validation prc-auc = 0.326209
Epoch 18
Validation prc-auc = 0.326378
Epoch 19
Loss = 4.8922e-01, PNorm = 33.0170, GNorm = 1.2861, lr_0 = 9.8045e-04
Validation prc-auc = 0.324699
Epoch 20
Validation prc-auc = 0.322301
Epoch 21
Validation prc-auc = 0.328741
Epoch 22
Validation prc-auc = 0.344532
Epoch 23
Validation prc-auc = 0.375734
Epoch 24
Loss = 4.1888e-01, PNorm = 33.0832, GNorm = 1.3178, lr_0 = 9.7207e-04
Validation prc-auc = 0.387484
Epoch 25
Validation prc-auc = 0.401429
Epoch 26
Validation prc-auc = 0.410297
Epoch 27
Validation prc-auc = 0.416221
Epoch 28
Validation prc-auc = 0.422829
Epoch 29
Loss = 4.5375e-01, PNorm = 33.1577, GNorm = 0.9661, lr_0 = 9.6376e-04
Validation prc-auc = 0.411287
Epoch 30
Validation prc-auc = 0.407762
Epoch 31
Validation prc-auc = 0.389230
Epoch 32
Validation prc-auc = 0.384736
Epoch 33
Validation prc-auc = 0.362771
Epoch 34
Loss = 4.4317e-01, PNorm = 33.2357, GNorm = 1.6790, lr_0 = 9.5552e-04
Validation prc-auc = 0.389572
Epoch 35
Validation prc-auc = 0.389801
Epoch 36
Validation prc-auc = 0.394586
Epoch 37
Validation prc-auc = 0.426838
Epoch 38
Validation prc-auc = 0.397230
Epoch 39
Loss = 3.3116e-01, PNorm = 33.3284, GNorm = 0.9626, lr_0 = 9.4735e-04
Validation prc-auc = 0.423618
Epoch 40
Validation prc-auc = 0.397772
Epoch 41
Validation prc-auc = 0.429068
Epoch 42
Validation prc-auc = 0.435783
Epoch 43
Validation prc-auc = 0.416341
Epoch 44
Loss = 3.2561e-01, PNorm = 33.4311, GNorm = 1.4210, lr_0 = 9.3925e-04
Validation prc-auc = 0.436536
Epoch 45
Validation prc-auc = 0.443392
Epoch 46
Validation prc-auc = 0.448719
Epoch 47
Validation prc-auc = 0.437272
Epoch 48
Validation prc-auc = 0.448194
Epoch 49
Loss = 3.5765e-01, PNorm = 33.5342, GNorm = 1.5829, lr_0 = 9.3122e-04
Validation prc-auc = 0.449085
Epoch 50
Validation prc-auc = 0.452470
Epoch 51
Validation prc-auc = 0.449103
Epoch 52
Validation prc-auc = 0.451196
Epoch 53
Validation prc-auc = 0.471747
Epoch 54
Loss = 3.4683e-01, PNorm = 33.6399, GNorm = 1.3626, lr_0 = 9.2326e-04
Validation prc-auc = 0.465530
Epoch 55
Validation prc-auc = 0.453797
Epoch 56
Validation prc-auc = 0.448382
Epoch 57
Validation prc-auc = 0.447487
Epoch 58
Validation prc-auc = 0.424913
Epoch 59
Loss = 3.2395e-01, PNorm = 33.7577, GNorm = 1.1969, lr_0 = 9.1537e-04
Validation prc-auc = 0.453666
Epoch 60
Validation prc-auc = 0.408215
Epoch 61
Validation prc-auc = 0.407610
Epoch 62
Validation prc-auc = 0.403869
Epoch 63
Validation prc-auc = 0.407522
Epoch 64
Loss = 2.5026e-01, PNorm = 33.8575, GNorm = 2.4315, lr_0 = 9.0754e-04
Validation prc-auc = 0.433288
Epoch 65
Validation prc-auc = 0.432861
Epoch 66
Validation prc-auc = 0.452564
Epoch 67
Validation prc-auc = 0.450290
Epoch 68
Validation prc-auc = 0.442016
Epoch 69
Loss = 2.1813e-01, PNorm = 33.9713, GNorm = 1.3235, lr_0 = 8.9978e-04
Validation prc-auc = 0.476951
Epoch 70
Validation prc-auc = 0.461336
Epoch 71
Validation prc-auc = 0.464016
Epoch 72
Validation prc-auc = 0.436503
Epoch 73
Validation prc-auc = 0.394145
Epoch 74
Loss = 3.0275e-01, PNorm = 34.0827, GNorm = 5.7837, lr_0 = 8.9209e-04
Validation prc-auc = 0.383721
Epoch 75
Validation prc-auc = 0.415291
Epoch 76
Validation prc-auc = 0.465932
Epoch 77
Validation prc-auc = 0.433654
Epoch 78
Validation prc-auc = 0.469727
Epoch 79
Loss = 2.5948e-01, PNorm = 34.1889, GNorm = 4.0369, lr_0 = 8.8447e-04
Validation prc-auc = 0.474031
Epoch 80
Validation prc-auc = 0.439197
Epoch 81
Validation prc-auc = 0.426117
Epoch 82
Validation prc-auc = 0.424181
Epoch 83
Validation prc-auc = 0.412902
Epoch 84
Loss = 2.5809e-01, PNorm = 34.2916, GNorm = 2.5846, lr_0 = 8.7691e-04
Validation prc-auc = 0.439290
Epoch 85
Validation prc-auc = 0.459653
Epoch 86
Validation prc-auc = 0.452124
Epoch 87
Validation prc-auc = 0.455398
Epoch 88
Validation prc-auc = 0.462183
Epoch 89
Loss = 1.3216e-01, PNorm = 34.3937, GNorm = 1.1559, lr_0 = 8.6941e-04
Validation prc-auc = 0.439752
Epoch 90
Validation prc-auc = 0.439943
Epoch 91
Validation prc-auc = 0.460521
Epoch 92
Validation prc-auc = 0.457033
Epoch 93
Validation prc-auc = 0.455130
Epoch 94
Loss = 1.4278e-01, PNorm = 34.4940, GNorm = 1.9050, lr_0 = 8.6198e-04
Validation prc-auc = 0.416727
Epoch 95
Validation prc-auc = 0.444133
Epoch 96
Validation prc-auc = 0.452774
Epoch 97
Validation prc-auc = 0.438338
Epoch 98
Validation prc-auc = 0.444189
Epoch 99
Loss = 2.0198e-01, PNorm = 34.5764, GNorm = 3.2930, lr_0 = 8.5461e-04
Validation prc-auc = 0.433873
Epoch 100
Validation prc-auc = 0.437600
Epoch 101
Validation prc-auc = 0.444343
Epoch 102
Validation prc-auc = 0.444886
Epoch 103
Validation prc-auc = 0.447338
Epoch 104
Loss = 1.3977e-01, PNorm = 34.6628, GNorm = 1.1919, lr_0 = 8.4730e-04
Validation prc-auc = 0.460325
Epoch 105
Validation prc-auc = 0.462498
Epoch 106
Validation prc-auc = 0.458335
Epoch 107
Validation prc-auc = 0.450897
Epoch 108
Validation prc-auc = 0.377764
Epoch 109
Loss = 1.0648e-01, PNorm = 34.7402, GNorm = 3.5517, lr_0 = 8.4006e-04
Validation prc-auc = 0.370797
Epoch 110
Validation prc-auc = 0.414752
Epoch 111
Validation prc-auc = 0.378367
Epoch 112
Validation prc-auc = 0.387700
Epoch 113
Validation prc-auc = 0.450114
Epoch 114
Loss = 2.7387e-01, PNorm = 34.8195, GNorm = 4.7473, lr_0 = 8.3288e-04
Validation prc-auc = 0.445987
Epoch 115
Validation prc-auc = 0.372756
Epoch 116
Validation prc-auc = 0.371385
Epoch 117
Validation prc-auc = 0.445698
Epoch 118
Validation prc-auc = 0.446660
Epoch 119
Loss = 8.5359e-02, PNorm = 34.9014, GNorm = 0.4759, lr_0 = 8.2576e-04
Validation prc-auc = 0.457317
Epoch 120
Validation prc-auc = 0.457453
Epoch 121
Validation prc-auc = 0.445709
Epoch 122
Validation prc-auc = 0.441856
Epoch 123
Validation prc-auc = 0.421177
Epoch 124
Loss = 6.6472e-02, PNorm = 34.9807, GNorm = 0.6575, lr_0 = 8.1870e-04
Validation prc-auc = 0.420546
Epoch 125
Validation prc-auc = 0.422786
Epoch 126
Validation prc-auc = 0.449395
Epoch 127
Validation prc-auc = 0.460985
Epoch 128
Validation prc-auc = 0.463735
Epoch 129
Loss = 9.3098e-02, PNorm = 35.0560, GNorm = 1.0783, lr_0 = 8.1170e-04
Validation prc-auc = 0.449787
Epoch 130
Validation prc-auc = 0.445749
Epoch 131
Validation prc-auc = 0.449373
Epoch 132
Validation prc-auc = 0.453847
Epoch 133
Validation prc-auc = 0.450006
Epoch 134
Loss = 1.8150e-01, PNorm = 35.1203, GNorm = 1.8974, lr_0 = 8.0476e-04
Validation prc-auc = 0.447530
Epoch 135
Validation prc-auc = 0.457819
Epoch 136
Validation prc-auc = 0.458451
Epoch 137
Validation prc-auc = 0.452661
Epoch 138
Validation prc-auc = 0.446092
Epoch 139
Loss = 1.6206e-01, PNorm = 35.1786, GNorm = 0.6067, lr_0 = 7.9788e-04
Validation prc-auc = 0.444763
Epoch 140
Validation prc-auc = 0.419196
Epoch 141
Validation prc-auc = 0.367975
Epoch 142
Validation prc-auc = 0.452234
Epoch 143
Validation prc-auc = 0.452863
Epoch 144
Loss = 8.1111e-02, PNorm = 35.2306, GNorm = 0.3779, lr_0 = 7.9106e-04
Validation prc-auc = 0.455208
Epoch 145
Validation prc-auc = 0.466118
Epoch 146
Validation prc-auc = 0.467036
Epoch 147
Validation prc-auc = 0.462560
Epoch 148
Validation prc-auc = 0.444516
Epoch 149
Loss = 1.2805e-01, PNorm = 35.2769, GNorm = 2.1523, lr_0 = 7.8430e-04
Validation prc-auc = 0.455839
Epoch 150
Validation prc-auc = 0.454829
Epoch 151
Validation prc-auc = 0.432809
Epoch 152
Validation prc-auc = 0.429450
Epoch 153
Validation prc-auc = 0.452800
Epoch 154
Loss = 5.2403e-02, PNorm = 35.3203, GNorm = 1.0365, lr_0 = 7.7759e-04
Validation prc-auc = 0.452994
Epoch 155
Validation prc-auc = 0.452381
Epoch 156
Validation prc-auc = 0.451388
Epoch 157
Validation prc-auc = 0.452962
Epoch 158
Validation prc-auc = 0.409970
Epoch 159
Loss = 4.0243e-02, PNorm = 35.3729, GNorm = 0.8552, lr_0 = 7.7095e-04
Validation prc-auc = 0.401114
Epoch 160
Validation prc-auc = 0.423280
Epoch 161
Validation prc-auc = 0.364524
Epoch 162
Validation prc-auc = 0.404269
Epoch 163
Validation prc-auc = 0.397778
Epoch 164
Loss = 2.8128e-02, PNorm = 35.4256, GNorm = 1.3308, lr_0 = 7.6436e-04
Validation prc-auc = 0.408488
Epoch 165
Validation prc-auc = 0.448379
Epoch 166
Validation prc-auc = 0.445460
Epoch 167
Validation prc-auc = 0.434207
Epoch 168
Validation prc-auc = 0.457992
Epoch 169
Loss = 1.1112e-01, PNorm = 35.4861, GNorm = 1.4121, lr_0 = 7.5782e-04
Validation prc-auc = 0.485037
Epoch 170
Validation prc-auc = 0.455411
Epoch 171
Validation prc-auc = 0.428840
Epoch 172
Validation prc-auc = 0.398658
Epoch 173
Validation prc-auc = 0.388774
Epoch 174
Loss = 1.2411e-01, PNorm = 35.5449, GNorm = 0.6906, lr_0 = 7.5134e-04
Validation prc-auc = 0.411566
Epoch 175
Validation prc-auc = 0.423572
Epoch 176
Validation prc-auc = 0.420609
Epoch 177
Validation prc-auc = 0.421014
Epoch 178
Validation prc-auc = 0.438775
Epoch 179
Loss = 6.7305e-02, PNorm = 35.6033, GNorm = 1.0060, lr_0 = 7.4492e-04
Validation prc-auc = 0.449306
Epoch 180
Validation prc-auc = 0.455219
Epoch 181
Validation prc-auc = 0.448764
Epoch 182
Validation prc-auc = 0.429454
Epoch 183
Validation prc-auc = 0.419036
Epoch 184
Loss = 3.1614e-02, PNorm = 35.6454, GNorm = 0.7228, lr_0 = 7.3855e-04
Validation prc-auc = 0.403838
Epoch 185
Validation prc-auc = 0.414809
Epoch 186
Validation prc-auc = 0.424413
Epoch 187
Validation prc-auc = 0.421497
Epoch 188
Validation prc-auc = 0.431364
Epoch 189
Loss = 1.4047e-02, PNorm = 35.6843, GNorm = 0.1458, lr_0 = 7.3224e-04
Validation prc-auc = 0.432328
Epoch 190
Validation prc-auc = 0.435554
Epoch 191
Validation prc-auc = 0.438178
Epoch 192
Validation prc-auc = 0.441722
Epoch 193
Validation prc-auc = 0.442900
Epoch 194
Loss = 4.2744e-02, PNorm = 35.7219, GNorm = 0.7495, lr_0 = 7.2598e-04
Validation prc-auc = 0.456540
Epoch 195
Validation prc-auc = 0.450201
Epoch 196
Validation prc-auc = 0.450496
Epoch 197
Validation prc-auc = 0.455645
Epoch 198
Validation prc-auc = 0.462823
Epoch 199
Loss = 2.3596e-02, PNorm = 35.7530, GNorm = 0.4116, lr_0 = 7.1977e-04
Validation prc-auc = 0.453702
Epoch 200
Validation prc-auc = 0.450808
Epoch 201
Validation prc-auc = 0.374500
Epoch 202
Validation prc-auc = 0.383694
Epoch 203
Validation prc-auc = 0.374376
Epoch 204
Loss = 2.0868e-02, PNorm = 35.7816, GNorm = 1.0002, lr_0 = 7.1362e-04
Validation prc-auc = 0.451626
Epoch 205
Validation prc-auc = 0.459750
Epoch 206
Validation prc-auc = 0.461414
Epoch 207
Validation prc-auc = 0.460905
Epoch 208
Validation prc-auc = 0.452919
Epoch 209
Loss = 2.0062e-02, PNorm = 35.8071, GNorm = 0.2262, lr_0 = 7.0752e-04
Validation prc-auc = 0.453406
Epoch 210
Validation prc-auc = 0.454218
Epoch 211
Validation prc-auc = 0.450487
Epoch 212
Validation prc-auc = 0.442160
Epoch 213
Validation prc-auc = 0.430183
Epoch 214
Loss = 8.0079e-02, PNorm = 35.8283, GNorm = 1.6475, lr_0 = 7.0147e-04
Validation prc-auc = 0.418162
Epoch 215
Validation prc-auc = 0.416961
Epoch 216
Validation prc-auc = 0.430199
Epoch 217
Validation prc-auc = 0.459637
Epoch 218
Validation prc-auc = 0.459026
Epoch 219
Loss = 1.2299e-02, PNorm = 35.8500, GNorm = 0.0830, lr_0 = 6.9548e-04
Validation prc-auc = 0.448145
Epoch 220
Validation prc-auc = 0.440291
Epoch 221
Validation prc-auc = 0.459183
Epoch 222
Validation prc-auc = 0.462471
Epoch 223
Validation prc-auc = 0.457444
Epoch 224
Loss = 3.4186e-02, PNorm = 35.8820, GNorm = 1.0772, lr_0 = 6.8953e-04
Validation prc-auc = 0.450923
Epoch 225
Validation prc-auc = 0.447122
Epoch 226
Validation prc-auc = 0.453977
Epoch 227
Validation prc-auc = 0.459822
Epoch 228
Validation prc-auc = 0.460332
Epoch 229
Loss = 3.7729e-02, PNorm = 35.9136, GNorm = 0.7023, lr_0 = 6.8364e-04
Validation prc-auc = 0.451638
Epoch 230
Validation prc-auc = 0.445389
Epoch 231
Validation prc-auc = 0.418843
Epoch 232
Validation prc-auc = 0.408755
Epoch 233
Validation prc-auc = 0.414945
Epoch 234
Loss = 1.4340e-02, PNorm = 35.9397, GNorm = 0.4277, lr_0 = 6.7779e-04
Validation prc-auc = 0.417347
Epoch 235
Validation prc-auc = 0.434103
Epoch 236
Validation prc-auc = 0.412020
Epoch 237
Validation prc-auc = 0.412563
Epoch 238
Validation prc-auc = 0.413111
Epoch 239
Loss = 3.4175e-02, PNorm = 35.9632, GNorm = 0.5723, lr_0 = 6.7200e-04
Validation prc-auc = 0.422214
Epoch 240
Validation prc-auc = 0.423799
Epoch 241
Validation prc-auc = 0.423716
Epoch 242
Validation prc-auc = 0.413891
Epoch 243
Validation prc-auc = 0.412573
Epoch 244
Loss = 5.9850e-02, PNorm = 35.9834, GNorm = 1.3111, lr_0 = 6.6625e-04
Validation prc-auc = 0.417908
Epoch 245
Validation prc-auc = 0.428716
Epoch 246
Validation prc-auc = 0.418040
Epoch 247
Validation prc-auc = 0.417754
Epoch 248
Validation prc-auc = 0.416085
Epoch 249
Loss = 2.8589e-02, PNorm = 36.0121, GNorm = 0.4827, lr_0 = 6.6056e-04
Validation prc-auc = 0.433116
Epoch 250
Validation prc-auc = 0.430000
Epoch 251
Validation prc-auc = 0.434580
Epoch 252
Validation prc-auc = 0.444084
Epoch 253
Validation prc-auc = 0.455057
Epoch 254
Loss = 2.3581e-02, PNorm = 36.0429, GNorm = 1.6951, lr_0 = 6.5491e-04
Validation prc-auc = 0.455479
Epoch 255
Validation prc-auc = 0.454324
Epoch 256
Validation prc-auc = 0.452802
Epoch 257
Validation prc-auc = 0.453963
Epoch 258
Validation prc-auc = 0.440961
Epoch 259
Loss = 1.4290e-02, PNorm = 36.0690, GNorm = 0.8664, lr_0 = 6.4931e-04
Validation prc-auc = 0.434679
Epoch 260
Validation prc-auc = 0.418430
Epoch 261
Validation prc-auc = 0.421259
Epoch 262
Validation prc-auc = 0.436193
Epoch 263
Validation prc-auc = 0.434217
Epoch 264
Loss = 2.5546e-02, PNorm = 36.0922, GNorm = 0.4124, lr_0 = 6.4376e-04
Validation prc-auc = 0.417559
Epoch 265
Validation prc-auc = 0.422426
Epoch 266
Validation prc-auc = 0.416171
Epoch 267
Validation prc-auc = 0.409961
Epoch 268
Validation prc-auc = 0.412077
Epoch 269
Loss = 3.9772e-02, PNorm = 36.1240, GNorm = 1.3199, lr_0 = 6.3826e-04
Validation prc-auc = 0.400573
Epoch 270
Validation prc-auc = 0.390758
Epoch 271
Validation prc-auc = 0.384215
Epoch 272
Validation prc-auc = 0.378364
Epoch 273
Validation prc-auc = 0.291809
Epoch 274
Loss = 2.4961e-02, PNorm = 36.1520, GNorm = 0.1332, lr_0 = 6.3280e-04
Validation prc-auc = 0.375626
Epoch 275
Validation prc-auc = 0.387210
Epoch 276
Validation prc-auc = 0.391269
Epoch 277
Validation prc-auc = 0.390113
Epoch 278
Validation prc-auc = 0.380481
Epoch 279
Loss = 7.7996e-03, PNorm = 36.1728, GNorm = 0.1447, lr_0 = 6.2739e-04
Validation prc-auc = 0.378460
Epoch 280
Validation prc-auc = 0.395736
Epoch 281
Validation prc-auc = 0.424878
Epoch 282
Validation prc-auc = 0.351403
Epoch 283
Validation prc-auc = 0.267700
Epoch 284
Loss = 2.1258e-01, PNorm = 36.1967, GNorm = 1.5841, lr_0 = 6.2203e-04
Validation prc-auc = 0.422616
Epoch 285
Validation prc-auc = 0.455965
Epoch 286
Validation prc-auc = 0.454458
Epoch 287
Validation prc-auc = 0.463575
Epoch 288
Validation prc-auc = 0.489690
Epoch 289
Loss = 1.6462e-01, PNorm = 36.2470, GNorm = 1.2377, lr_0 = 6.1671e-04
Validation prc-auc = 0.456688
Epoch 290
Validation prc-auc = 0.453203
Epoch 291
Validation prc-auc = 0.448199
Epoch 292
Validation prc-auc = 0.448544
Epoch 293
Validation prc-auc = 0.450156
Epoch 294
Loss = 6.3725e-02, PNorm = 36.3013, GNorm = 2.7321, lr_0 = 6.1144e-04
Validation prc-auc = 0.435049
Epoch 295
Validation prc-auc = 0.434385
Epoch 296
Validation prc-auc = 0.418807
Epoch 297
Validation prc-auc = 0.422169
Epoch 298
Validation prc-auc = 0.430527
Epoch 299
Loss = 6.7438e-02, PNorm = 36.3454, GNorm = 1.4544, lr_0 = 6.0621e-04
Validation prc-auc = 0.432267
Model 0 best validation prc-auc = 0.489690 on epoch 288
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.559287
Ensemble test prc-auc = 0.559287
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.083441
Epoch 1
Validation prc-auc = 0.082959
Epoch 2
Validation prc-auc = 0.087155
Epoch 3
Validation prc-auc = 0.091054
Epoch 4
Loss = 7.5363e-01, PNorm = 32.8251, GNorm = 1.7820, lr_0 = 6.5000e-04
Validation prc-auc = 0.108598
Epoch 5
Validation prc-auc = 0.131669
Epoch 6
Validation prc-auc = 0.213374
Epoch 7
Validation prc-auc = 0.233819
Epoch 8
Validation prc-auc = 0.322260
Epoch 9
Loss = 6.0284e-01, PNorm = 32.8966, GNorm = 2.9626, lr_0 = 9.9743e-04
Validation prc-auc = 0.271762
Epoch 10
Validation prc-auc = 0.278565
Epoch 11
Validation prc-auc = 0.323319
Epoch 12
Validation prc-auc = 0.328555
Epoch 13
Validation prc-auc = 0.356289
Epoch 14
Loss = 5.1212e-01, PNorm = 32.9610, GNorm = 2.1534, lr_0 = 9.8890e-04
Validation prc-auc = 0.355576
Epoch 15
Validation prc-auc = 0.334817
Epoch 16
Validation prc-auc = 0.329366
Epoch 17
Validation prc-auc = 0.341644
Epoch 18
Validation prc-auc = 0.344290
Epoch 19
Loss = 5.3243e-01, PNorm = 33.0228, GNorm = 2.2804, lr_0 = 9.8045e-04
Validation prc-auc = 0.348866
Epoch 20
Validation prc-auc = 0.366238
Epoch 21
Validation prc-auc = 0.367630
Epoch 22
Validation prc-auc = 0.362893
Epoch 23
Validation prc-auc = 0.385073
Epoch 24
Loss = 4.8054e-01, PNorm = 33.0898, GNorm = 0.7673, lr_0 = 9.7207e-04
Validation prc-auc = 0.387252
Epoch 25
Validation prc-auc = 0.392480
Epoch 26
Validation prc-auc = 0.394239
Epoch 27
Validation prc-auc = 0.410012
Epoch 28
Validation prc-auc = 0.410203
Epoch 29
Loss = 4.2728e-01, PNorm = 33.1699, GNorm = 2.0461, lr_0 = 9.6376e-04
Validation prc-auc = 0.395911
Epoch 30
Validation prc-auc = 0.415307
Epoch 31
Validation prc-auc = 0.410469
Epoch 32
Validation prc-auc = 0.421201
Epoch 33
Validation prc-auc = 0.418632
Epoch 34
Loss = 4.4058e-01, PNorm = 33.2549, GNorm = 2.0760, lr_0 = 9.5552e-04
Validation prc-auc = 0.424846
Epoch 35
Validation prc-auc = 0.418754
Epoch 36
Validation prc-auc = 0.426102
Epoch 37
Validation prc-auc = 0.430757
Epoch 38
Validation prc-auc = 0.445296
Epoch 39
Loss = 3.7263e-01, PNorm = 33.3489, GNorm = 1.2957, lr_0 = 9.4735e-04
Validation prc-auc = 0.414795
Epoch 40
Validation prc-auc = 0.390089
Epoch 41
Validation prc-auc = 0.392108
Epoch 42
Validation prc-auc = 0.398937
Epoch 43
Validation prc-auc = 0.451090
Epoch 44
Loss = 3.7013e-01, PNorm = 33.4598, GNorm = 1.6753, lr_0 = 9.3925e-04
Validation prc-auc = 0.448487
Epoch 45
Validation prc-auc = 0.445777
Epoch 46
Validation prc-auc = 0.430238
Epoch 47
Validation prc-auc = 0.432715
Epoch 48
Validation prc-auc = 0.446927
Epoch 49
Loss = 2.9691e-01, PNorm = 33.5642, GNorm = 0.8740, lr_0 = 9.3122e-04
Validation prc-auc = 0.472321
Epoch 50
Validation prc-auc = 0.481723
Epoch 51
Validation prc-auc = 0.481806
Epoch 52
Validation prc-auc = 0.430312
Epoch 53
Validation prc-auc = 0.393898
Epoch 54
Loss = 3.3621e-01, PNorm = 33.6718, GNorm = 1.1162, lr_0 = 9.2326e-04
Validation prc-auc = 0.403416
Epoch 55
Validation prc-auc = 0.436838
Epoch 56
Validation prc-auc = 0.430744
Epoch 57
Validation prc-auc = 0.441126
Epoch 58
Validation prc-auc = 0.448127
Epoch 59
Loss = 3.5808e-01, PNorm = 33.7880, GNorm = 2.5897, lr_0 = 9.1537e-04
Validation prc-auc = 0.456143
Epoch 60
Validation prc-auc = 0.445065
Epoch 61
Validation prc-auc = 0.443555
Epoch 62
Validation prc-auc = 0.463296
Epoch 63
Validation prc-auc = 0.462528
Epoch 64
Loss = 2.1541e-01, PNorm = 33.9052, GNorm = 1.9097, lr_0 = 9.0754e-04
Validation prc-auc = 0.461149
Epoch 65
Validation prc-auc = 0.461055
Epoch 66
Validation prc-auc = 0.461129
Epoch 67
Validation prc-auc = 0.451834
Epoch 68
Validation prc-auc = 0.451585
Epoch 69
Loss = 2.7952e-01, PNorm = 34.0251, GNorm = 5.1031, lr_0 = 8.9978e-04
Validation prc-auc = 0.451376
Epoch 70
Validation prc-auc = 0.459210
Epoch 71
Validation prc-auc = 0.499377
Epoch 72
Validation prc-auc = 0.467286
Epoch 73
Validation prc-auc = 0.447784
Epoch 74
Loss = 1.8900e-01, PNorm = 34.1287, GNorm = 1.7951, lr_0 = 8.9209e-04
Validation prc-auc = 0.437602
Epoch 75
Validation prc-auc = 0.437456
Epoch 76
Validation prc-auc = 0.437696
Epoch 77
Validation prc-auc = 0.446510
Epoch 78
Validation prc-auc = 0.461928
Epoch 79
Loss = 1.9069e-01, PNorm = 34.2368, GNorm = 0.9102, lr_0 = 8.8447e-04
Validation prc-auc = 0.461017
Epoch 80
Validation prc-auc = 0.469906
Epoch 81
Validation prc-auc = 0.474162
Epoch 82
Validation prc-auc = 0.470265
Epoch 83
Validation prc-auc = 0.471329
Epoch 84
Loss = 1.2607e-01, PNorm = 34.3529, GNorm = 1.3046, lr_0 = 8.7691e-04
Validation prc-auc = 0.475844
Epoch 85
Validation prc-auc = 0.472404
Epoch 86
Validation prc-auc = 0.466759
Epoch 87
Validation prc-auc = 0.484732
Epoch 88
Validation prc-auc = 0.461736
Epoch 89
Loss = 1.2173e-01, PNorm = 34.4494, GNorm = 1.1496, lr_0 = 8.6941e-04
Validation prc-auc = 0.434882
Epoch 90
Validation prc-auc = 0.420889
Epoch 91
Validation prc-auc = 0.453173
Epoch 92
Validation prc-auc = 0.458577
Epoch 93
Validation prc-auc = 0.480231
Epoch 94
Loss = 1.8052e-01, PNorm = 34.5394, GNorm = 4.0724, lr_0 = 8.6198e-04
Validation prc-auc = 0.449407
Epoch 95
Validation prc-auc = 0.433605
Epoch 96
Validation prc-auc = 0.432162
Epoch 97
Validation prc-auc = 0.450359
Epoch 98
Validation prc-auc = 0.435487
Epoch 99
Loss = 1.6237e-01, PNorm = 34.6363, GNorm = 1.8790, lr_0 = 8.5461e-04
Validation prc-auc = 0.491386
Epoch 100
Validation prc-auc = 0.479948
Epoch 101
Validation prc-auc = 0.473543
Epoch 102
Validation prc-auc = 0.463911
Epoch 103
Validation prc-auc = 0.470816
Epoch 104
Loss = 6.7874e-02, PNorm = 34.7239, GNorm = 0.7168, lr_0 = 8.4730e-04
Validation prc-auc = 0.471202
Epoch 105
Validation prc-auc = 0.474477
Epoch 106
Validation prc-auc = 0.470840
Epoch 107
Validation prc-auc = 0.484903
Epoch 108
Validation prc-auc = 0.435762
Epoch 109
Loss = 1.5724e-01, PNorm = 34.8119, GNorm = 3.7689, lr_0 = 8.4006e-04
Validation prc-auc = 0.468462
Epoch 110
Validation prc-auc = 0.481488
Epoch 111
Validation prc-auc = 0.466080
Epoch 112
Validation prc-auc = 0.441128
Epoch 113
Validation prc-auc = 0.442535
Epoch 114
Loss = 1.9756e-01, PNorm = 34.8907, GNorm = 2.6138, lr_0 = 8.3288e-04
Validation prc-auc = 0.443776
Epoch 115
Validation prc-auc = 0.438409
Epoch 116
Validation prc-auc = 0.437286
Epoch 117
Validation prc-auc = 0.443207
Epoch 118
Validation prc-auc = 0.449194
Epoch 119
Loss = 1.9195e-01, PNorm = 34.9806, GNorm = 1.8034, lr_0 = 8.2576e-04
Validation prc-auc = 0.471054
Epoch 120
Validation prc-auc = 0.435929
Epoch 121
Validation prc-auc = 0.430955
Epoch 122
Validation prc-auc = 0.413112
Epoch 123
Validation prc-auc = 0.439800
Epoch 124
Loss = 8.1895e-02, PNorm = 35.0594, GNorm = 1.1945, lr_0 = 8.1870e-04
Validation prc-auc = 0.429326
Epoch 125
Validation prc-auc = 0.434133
Epoch 126
Validation prc-auc = 0.459211
Epoch 127
Validation prc-auc = 0.451703
Epoch 128
Validation prc-auc = 0.443291
Epoch 129
Loss = 6.5485e-02, PNorm = 35.1319, GNorm = 1.7552, lr_0 = 8.1170e-04
Validation prc-auc = 0.444658
Epoch 130
Validation prc-auc = 0.457898
Epoch 131
Validation prc-auc = 0.458822
Epoch 132
Validation prc-auc = 0.444624
Epoch 133
Validation prc-auc = 0.441254
Epoch 134
Loss = 4.7089e-02, PNorm = 35.1995, GNorm = 0.5234, lr_0 = 8.0476e-04
Validation prc-auc = 0.442285
Epoch 135
Validation prc-auc = 0.442751
Epoch 136
Validation prc-auc = 0.434022
Epoch 137
Validation prc-auc = 0.422816
Epoch 138
Validation prc-auc = 0.436733
Epoch 139
Loss = 7.5174e-02, PNorm = 35.2597, GNorm = 1.4628, lr_0 = 7.9788e-04
Validation prc-auc = 0.432760
Epoch 140
Validation prc-auc = 0.425796
Epoch 141
Validation prc-auc = 0.420327
Epoch 142
Validation prc-auc = 0.422023
Epoch 143
Validation prc-auc = 0.431484
Epoch 144
Loss = 4.5691e-02, PNorm = 35.3183, GNorm = 0.6973, lr_0 = 7.9106e-04
Validation prc-auc = 0.440797
Epoch 145
Validation prc-auc = 0.429245
Epoch 146
Validation prc-auc = 0.441812
Epoch 147
Validation prc-auc = 0.429183
Epoch 148
Validation prc-auc = 0.415930
Epoch 149
Loss = 1.2471e-01, PNorm = 35.3736, GNorm = 1.0096, lr_0 = 7.8430e-04
Validation prc-auc = 0.418511
Epoch 150
Validation prc-auc = 0.416804
Epoch 151
Validation prc-auc = 0.449945
Epoch 152
Validation prc-auc = 0.449745
Epoch 153
Validation prc-auc = 0.432559
Epoch 154
Loss = 6.2055e-02, PNorm = 35.4300, GNorm = 1.6439, lr_0 = 7.7759e-04
Validation prc-auc = 0.383321
Epoch 155
Validation prc-auc = 0.450083
Epoch 156
Validation prc-auc = 0.447682
Epoch 157
Validation prc-auc = 0.422784
Epoch 158
Validation prc-auc = 0.418041
Epoch 159
Loss = 6.3518e-02, PNorm = 35.4779, GNorm = 1.6136, lr_0 = 7.7095e-04
Validation prc-auc = 0.405504
Epoch 160
Validation prc-auc = 0.404708
Epoch 161
Validation prc-auc = 0.317441
Epoch 162
Validation prc-auc = 0.381881
Epoch 163
Validation prc-auc = 0.414941
Epoch 164
Loss = 6.3001e-02, PNorm = 35.5251, GNorm = 1.9972, lr_0 = 7.6436e-04
Validation prc-auc = 0.415575
Epoch 165
Validation prc-auc = 0.412802
Epoch 166
Validation prc-auc = 0.418239
Epoch 167
Validation prc-auc = 0.432972
Epoch 168
Validation prc-auc = 0.430318
Epoch 169
Loss = 2.7345e-02, PNorm = 35.5784, GNorm = 0.4947, lr_0 = 7.5782e-04
Validation prc-auc = 0.439152
Epoch 170
Validation prc-auc = 0.452821
Epoch 171
Validation prc-auc = 0.452530
Epoch 172
Validation prc-auc = 0.444370
Epoch 173
Validation prc-auc = 0.445455
Epoch 174
Loss = 1.9730e-02, PNorm = 35.6229, GNorm = 0.2165, lr_0 = 7.5134e-04
Validation prc-auc = 0.447515
Epoch 175
Validation prc-auc = 0.445307
Epoch 176
Validation prc-auc = 0.416494
Epoch 177
Validation prc-auc = 0.386572
Epoch 178
Validation prc-auc = 0.392695
Epoch 179
Loss = 1.2141e-01, PNorm = 35.6648, GNorm = 2.4388, lr_0 = 7.4492e-04
Validation prc-auc = 0.430795
Epoch 180
Validation prc-auc = 0.426745
Epoch 181
Validation prc-auc = 0.425193
Epoch 182
Validation prc-auc = 0.445648
Epoch 183
Validation prc-auc = 0.459125
Epoch 184
Loss = 4.5665e-02, PNorm = 35.7132, GNorm = 1.6311, lr_0 = 7.3855e-04
Validation prc-auc = 0.451333
Epoch 185
Validation prc-auc = 0.419125
Epoch 186
Validation prc-auc = 0.399194
Epoch 187
Validation prc-auc = 0.383902
Epoch 188
Validation prc-auc = 0.384707
Epoch 189
Loss = 4.7091e-02, PNorm = 35.7642, GNorm = 1.5705, lr_0 = 7.3224e-04
Validation prc-auc = 0.410774
Epoch 190
Validation prc-auc = 0.367383
Epoch 191
Validation prc-auc = 0.361449
Epoch 192
Validation prc-auc = 0.370126
Epoch 193
Validation prc-auc = 0.370676
Epoch 194
Loss = 2.3045e-02, PNorm = 35.8113, GNorm = 0.2070, lr_0 = 7.2598e-04
Validation prc-auc = 0.431793
Epoch 195
Validation prc-auc = 0.426578
Epoch 196
Validation prc-auc = 0.426928
Epoch 197
Validation prc-auc = 0.426380
Epoch 198
Validation prc-auc = 0.427907
Epoch 199
Loss = 3.5988e-02, PNorm = 35.8516, GNorm = 1.1537, lr_0 = 7.1977e-04
Validation prc-auc = 0.440930
Epoch 200
Validation prc-auc = 0.440067
Epoch 201
Validation prc-auc = 0.436906
Epoch 202
Validation prc-auc = 0.434730
Epoch 203
Validation prc-auc = 0.410810
Epoch 204
Loss = 3.1448e-02, PNorm = 35.8882, GNorm = 1.9785, lr_0 = 7.1362e-04
Validation prc-auc = 0.417424
Epoch 205
Validation prc-auc = 0.402293
Epoch 206
Validation prc-auc = 0.421501
Epoch 207
Validation prc-auc = 0.374930
Epoch 208
Validation prc-auc = 0.424567
Epoch 209
Loss = 9.8041e-03, PNorm = 35.9280, GNorm = 0.1448, lr_0 = 7.0752e-04
Validation prc-auc = 0.449511
Epoch 210
Validation prc-auc = 0.450258
Epoch 211
Validation prc-auc = 0.448843
Epoch 212
Validation prc-auc = 0.448947
Epoch 213
Validation prc-auc = 0.452319
Epoch 214
Loss = 8.2558e-03, PNorm = 35.9578, GNorm = 0.1580, lr_0 = 7.0147e-04
Validation prc-auc = 0.450829
Epoch 215
Validation prc-auc = 0.450603
Epoch 216
Validation prc-auc = 0.452701
Epoch 217
Validation prc-auc = 0.452805
Epoch 218
Validation prc-auc = 0.439531
Epoch 219
Loss = 8.6763e-03, PNorm = 35.9836, GNorm = 0.1488, lr_0 = 6.9548e-04
Validation prc-auc = 0.437576
Epoch 220
Validation prc-auc = 0.442968
Epoch 221
Validation prc-auc = 0.442350
Epoch 222
Validation prc-auc = 0.440651
Epoch 223
Validation prc-auc = 0.436615
Epoch 224
Loss = 2.7898e-02, PNorm = 36.0120, GNorm = 0.6414, lr_0 = 6.8953e-04
Validation prc-auc = 0.454574
Epoch 225
Validation prc-auc = 0.434443
Epoch 226
Validation prc-auc = 0.384792
Epoch 227
Validation prc-auc = 0.431638
Epoch 228
Validation prc-auc = 0.451595
Epoch 229
Loss = 4.5765e-02, PNorm = 36.0430, GNorm = 2.3873, lr_0 = 6.8364e-04
Validation prc-auc = 0.430880
Epoch 230
Validation prc-auc = 0.432477
Epoch 231
Validation prc-auc = 0.429194
Epoch 232
Validation prc-auc = 0.449366
Epoch 233
Validation prc-auc = 0.430714
Epoch 234
Loss = 9.3896e-03, PNorm = 36.0737, GNorm = 0.4002, lr_0 = 6.7779e-04
Validation prc-auc = 0.426591
Epoch 235
Validation prc-auc = 0.401522
Epoch 236
Validation prc-auc = 0.401718
Epoch 237
Validation prc-auc = 0.409471
Epoch 238
Validation prc-auc = 0.415484
Epoch 239
Loss = 8.2034e-02, PNorm = 36.0974, GNorm = 2.5692, lr_0 = 6.7200e-04
Validation prc-auc = 0.424553
Epoch 240
Validation prc-auc = 0.426011
Epoch 241
Validation prc-auc = 0.424893
Epoch 242
Validation prc-auc = 0.388111
Epoch 243
Validation prc-auc = 0.380915
Epoch 244
Loss = 1.6373e-02, PNorm = 36.1235, GNorm = 0.3634, lr_0 = 6.6625e-04
Validation prc-auc = 0.414564
Epoch 245
Validation prc-auc = 0.424890
Epoch 246
Validation prc-auc = 0.434888
Epoch 247
Validation prc-auc = 0.432329
Epoch 248
Validation prc-auc = 0.445258
Epoch 249
Loss = 2.8805e-02, PNorm = 36.1528, GNorm = 1.5652, lr_0 = 6.6056e-04
Validation prc-auc = 0.449913
Epoch 250
Validation prc-auc = 0.422490
Epoch 251
Validation prc-auc = 0.451074
Epoch 252
Validation prc-auc = 0.450074
Epoch 253
Validation prc-auc = 0.449745
Epoch 254
Loss = 2.8007e-02, PNorm = 36.1811, GNorm = 0.2667, lr_0 = 6.5491e-04
Validation prc-auc = 0.436681
Epoch 255
Validation prc-auc = 0.419575
Epoch 256
Validation prc-auc = 0.419165
Epoch 257
Validation prc-auc = 0.402990
Epoch 258
Validation prc-auc = 0.397105
Epoch 259
Loss = 2.2115e-02, PNorm = 36.2068, GNorm = 0.6327, lr_0 = 6.4931e-04
Validation prc-auc = 0.420617
Epoch 260
Validation prc-auc = 0.427851
Epoch 261
Validation prc-auc = 0.407330
Epoch 262
Validation prc-auc = 0.393395
Epoch 263
Validation prc-auc = 0.392553
Epoch 264
Loss = 6.9518e-02, PNorm = 36.2306, GNorm = 0.7643, lr_0 = 6.4376e-04
Validation prc-auc = 0.428180
Epoch 265
Validation prc-auc = 0.441007
Epoch 266
Validation prc-auc = 0.432999
Epoch 267
Validation prc-auc = 0.421187
Epoch 268
Validation prc-auc = 0.414147
Epoch 269
Loss = 5.0497e-02, PNorm = 36.2564, GNorm = 1.9472, lr_0 = 6.3826e-04
Validation prc-auc = 0.421627
Epoch 270
Validation prc-auc = 0.354981
Epoch 271
Validation prc-auc = 0.362578
Epoch 272
Validation prc-auc = 0.365121
Epoch 273
Validation prc-auc = 0.361211
Epoch 274
Loss = 1.8780e-02, PNorm = 36.2799, GNorm = 1.1135, lr_0 = 6.3280e-04
Validation prc-auc = 0.439109
Epoch 275
Validation prc-auc = 0.439230
Epoch 276
Validation prc-auc = 0.440114
Epoch 277
Validation prc-auc = 0.440638
Epoch 278
Validation prc-auc = 0.439511
Epoch 279
Loss = 3.0840e-02, PNorm = 36.2969, GNorm = 1.4316, lr_0 = 6.2739e-04
Validation prc-auc = 0.440005
Epoch 280
Validation prc-auc = 0.430224
Epoch 281
Validation prc-auc = 0.422851
Epoch 282
Validation prc-auc = 0.411406
Epoch 283
Validation prc-auc = 0.438229
Epoch 284
Loss = 1.5833e-02, PNorm = 36.3089, GNorm = 0.6430, lr_0 = 6.2203e-04
Validation prc-auc = 0.439642
Epoch 285
Validation prc-auc = 0.424068
Epoch 286
Validation prc-auc = 0.410353
Epoch 287
Validation prc-auc = 0.399286
Epoch 288
Validation prc-auc = 0.385237
Epoch 289
Loss = 1.1083e-02, PNorm = 36.3237, GNorm = 0.9383, lr_0 = 6.1671e-04
Validation prc-auc = 0.365506
Epoch 290
Validation prc-auc = 0.368501
Epoch 291
Validation prc-auc = 0.400376
Epoch 292
Validation prc-auc = 0.388059
Epoch 293
Validation prc-auc = 0.393718
Epoch 294
Loss = 1.0960e-01, PNorm = 36.3480, GNorm = 0.1429, lr_0 = 6.1144e-04
Validation prc-auc = 0.447676
Epoch 295
Validation prc-auc = 0.448084
Epoch 296
Validation prc-auc = 0.436803
Epoch 297
Validation prc-auc = 0.431606
Epoch 298
Validation prc-auc = 0.445951
Epoch 299
Loss = 5.5738e-03, PNorm = 36.3788, GNorm = 0.0860, lr_0 = 6.0621e-04
Validation prc-auc = 0.419526
Model 0 best validation prc-auc = 0.499377 on epoch 71
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.490587
Ensemble test prc-auc = 0.490587
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.1, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=400, bias=False)
        (W_h): Linear(in_features=400, out_features=400, bias=False)
        (W_o): Linear(in_features=533, out_features=400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.1, inplace=False)
    (1): Linear(in_features=628, out_features=1, bias=True)
  )
)
Number of parameters = 433,029
Moving model to cuda
Epoch 0
Validation prc-auc = 0.082930
Epoch 1
Validation prc-auc = 0.081034
Epoch 2
Validation prc-auc = 0.081549
Epoch 3
Validation prc-auc = 0.084809
Epoch 4
Loss = 7.9969e-01, PNorm = 32.8257, GNorm = 1.8298, lr_0 = 6.5000e-04
Validation prc-auc = 0.099105
Epoch 5
Validation prc-auc = 0.117074
Epoch 6
Validation prc-auc = 0.219913
Epoch 7
Validation prc-auc = 0.276149
Epoch 8
Validation prc-auc = 0.249914
Epoch 9
Loss = 6.0337e-01, PNorm = 32.8873, GNorm = 1.3345, lr_0 = 9.9743e-04
Validation prc-auc = 0.338125
Epoch 10
Validation prc-auc = 0.295728
Epoch 11
Validation prc-auc = 0.272644
Epoch 12
Validation prc-auc = 0.290448
Epoch 13
Validation prc-auc = 0.290586
Epoch 14
Loss = 5.7136e-01, PNorm = 32.9534, GNorm = 1.3960, lr_0 = 9.8890e-04
Validation prc-auc = 0.293912
Epoch 15
Validation prc-auc = 0.329414
Epoch 16
Validation prc-auc = 0.327199
Epoch 17
Validation prc-auc = 0.365715
Epoch 18
Validation prc-auc = 0.361800
Epoch 19
Loss = 4.7914e-01, PNorm = 33.0192, GNorm = 0.8977, lr_0 = 9.8045e-04
Validation prc-auc = 0.341083
Epoch 20
Validation prc-auc = 0.368171
Epoch 21
Validation prc-auc = 0.375985
Epoch 22
Validation prc-auc = 0.385367
Epoch 23
Validation prc-auc = 0.398250
Epoch 24
Loss = 4.3025e-01, PNorm = 33.0951, GNorm = 0.9460, lr_0 = 9.7207e-04
Validation prc-auc = 0.406076
Epoch 25
Validation prc-auc = 0.430149
Epoch 26
Validation prc-auc = 0.431157
Epoch 27
Validation prc-auc = 0.433439
Epoch 28
Validation prc-auc = 0.428652
Epoch 29
Loss = 4.4286e-01, PNorm = 33.1640, GNorm = 1.9646, lr_0 = 9.6376e-04
Validation prc-auc = 0.418235
Epoch 30
Validation prc-auc = 0.422464
Epoch 31
Validation prc-auc = 0.422147
Epoch 32
Validation prc-auc = 0.422858
Epoch 33
Validation prc-auc = 0.422598
Epoch 34
Loss = 4.2169e-01, PNorm = 33.2475, GNorm = 0.9355, lr_0 = 9.5552e-04
Validation prc-auc = 0.458556
Epoch 35
Validation prc-auc = 0.457700
Epoch 36
Validation prc-auc = 0.436916
Epoch 37
Validation prc-auc = 0.440588
Epoch 38
Validation prc-auc = 0.435981
Epoch 39
Loss = 4.4301e-01, PNorm = 33.3393, GNorm = 1.0931, lr_0 = 9.4735e-04
Validation prc-auc = 0.423908
Epoch 40
Validation prc-auc = 0.419287
Epoch 41
Validation prc-auc = 0.442035
Epoch 42
Validation prc-auc = 0.443195
Epoch 43
Validation prc-auc = 0.447459
Epoch 44
Loss = 3.7647e-01, PNorm = 33.4489, GNorm = 1.2588, lr_0 = 9.3925e-04
Validation prc-auc = 0.451051
Epoch 45
Validation prc-auc = 0.429102
Epoch 46
Validation prc-auc = 0.445564
Epoch 47
Validation prc-auc = 0.451009
Epoch 48
Validation prc-auc = 0.431400
Epoch 49
Loss = 3.8913e-01, PNorm = 33.5462, GNorm = 2.0138, lr_0 = 9.3122e-04
Validation prc-auc = 0.445837
Epoch 50
Validation prc-auc = 0.480796
Epoch 51
Validation prc-auc = 0.447170
Epoch 52
Validation prc-auc = 0.446767
Epoch 53
Validation prc-auc = 0.469510
Epoch 54
Loss = 3.0257e-01, PNorm = 33.6578, GNorm = 1.3174, lr_0 = 9.2326e-04
Validation prc-auc = 0.472935
Epoch 55
Validation prc-auc = 0.463483
Epoch 56
Validation prc-auc = 0.466968
Epoch 57
Validation prc-auc = 0.491106
Epoch 58
Validation prc-auc = 0.473321
Epoch 59
Loss = 2.7834e-01, PNorm = 33.7690, GNorm = 3.1314, lr_0 = 9.1537e-04
Validation prc-auc = 0.459171
Epoch 60
Validation prc-auc = 0.463361
Epoch 61
Validation prc-auc = 0.453687
Epoch 62
Validation prc-auc = 0.450015
Epoch 63
Validation prc-auc = 0.475226
Epoch 64
Loss = 2.7029e-01, PNorm = 33.8845, GNorm = 0.7317, lr_0 = 9.0754e-04
Validation prc-auc = 0.494644
Epoch 65
Validation prc-auc = 0.493942
Epoch 66
Validation prc-auc = 0.483425
Epoch 67
Validation prc-auc = 0.485673
Epoch 68
Validation prc-auc = 0.426620
Epoch 69
Loss = 2.0917e-01, PNorm = 33.9940, GNorm = 1.7447, lr_0 = 8.9978e-04
Validation prc-auc = 0.405353
Epoch 70
Validation prc-auc = 0.407355
Epoch 71
Validation prc-auc = 0.456226
Epoch 72
Validation prc-auc = 0.501276
Epoch 73
Validation prc-auc = 0.484761
Epoch 74
Loss = 2.6124e-01, PNorm = 34.1253, GNorm = 6.4284, lr_0 = 8.9209e-04
Validation prc-auc = 0.507192
Epoch 75
Validation prc-auc = 0.479921
Epoch 76
Validation prc-auc = 0.438039
Epoch 77
Validation prc-auc = 0.412341
Epoch 78
Validation prc-auc = 0.409793
Epoch 79
Loss = 2.7760e-01, PNorm = 34.2342, GNorm = 1.9303, lr_0 = 8.8447e-04
Validation prc-auc = 0.427310
Epoch 80
Validation prc-auc = 0.456830
Epoch 81
Validation prc-auc = 0.471546
Epoch 82
Validation prc-auc = 0.473564
Epoch 83
Validation prc-auc = 0.479768
Epoch 84
Loss = 1.3636e-01, PNorm = 34.3584, GNorm = 0.7613, lr_0 = 8.7691e-04
Validation prc-auc = 0.472049
Epoch 85
Validation prc-auc = 0.454561
Epoch 86
Validation prc-auc = 0.465875
Epoch 87
Validation prc-auc = 0.360093
Epoch 88
Validation prc-auc = 0.428370
Epoch 89
Loss = 2.2133e-01, PNorm = 34.4517, GNorm = 1.1525, lr_0 = 8.6941e-04
Validation prc-auc = 0.426360
Epoch 90
Validation prc-auc = 0.443444
Epoch 91
Validation prc-auc = 0.470761
Epoch 92
Validation prc-auc = 0.467501
Epoch 93
Validation prc-auc = 0.471283
Epoch 94
Loss = 1.4383e-01, PNorm = 34.5422, GNorm = 2.9619, lr_0 = 8.6198e-04
Validation prc-auc = 0.474004
Epoch 95
Validation prc-auc = 0.468094
Epoch 96
Validation prc-auc = 0.460443
Epoch 97
Validation prc-auc = 0.456241
Epoch 98
Validation prc-auc = 0.437704
Epoch 99
Loss = 1.3256e-01, PNorm = 34.6345, GNorm = 1.0584, lr_0 = 8.5461e-04
Validation prc-auc = 0.454436
Epoch 100
Validation prc-auc = 0.462409
Epoch 101
Validation prc-auc = 0.438610
Epoch 102
Validation prc-auc = 0.452000
Epoch 103
Validation prc-auc = 0.461396
Epoch 104
Loss = 1.3213e-01, PNorm = 34.7192, GNorm = 1.5317, lr_0 = 8.4730e-04
Validation prc-auc = 0.473663
Epoch 105
Validation prc-auc = 0.459098
Epoch 106
Validation prc-auc = 0.446092
Epoch 107
Validation prc-auc = 0.443847
Epoch 108
Validation prc-auc = 0.438787
Epoch 109
Loss = 7.8680e-02, PNorm = 34.8009, GNorm = 0.9505, lr_0 = 8.4006e-04
Validation prc-auc = 0.468421
Epoch 110
Validation prc-auc = 0.468532
Epoch 111
Validation prc-auc = 0.446455
Epoch 112
Validation prc-auc = 0.429140
Epoch 113
Validation prc-auc = 0.431705
Epoch 114
Loss = 1.3657e-01, PNorm = 34.8754, GNorm = 1.9125, lr_0 = 8.3288e-04
Validation prc-auc = 0.427946
Epoch 115
Validation prc-auc = 0.439799
Epoch 116
Validation prc-auc = 0.471062
Epoch 117
Validation prc-auc = 0.460369
Epoch 118
Validation prc-auc = 0.465880
Epoch 119
Loss = 4.0820e-02, PNorm = 34.9452, GNorm = 0.6035, lr_0 = 8.2576e-04
Validation prc-auc = 0.473665
Epoch 120
Validation prc-auc = 0.472897
Epoch 121
Validation prc-auc = 0.455554
Epoch 122
Validation prc-auc = 0.453954
Epoch 123
Validation prc-auc = 0.453069
Epoch 124
Loss = 7.2204e-02, PNorm = 35.0137, GNorm = 1.1509, lr_0 = 8.1870e-04
Validation prc-auc = 0.430457
Epoch 125
Validation prc-auc = 0.419867
Epoch 126
Validation prc-auc = 0.450517
Epoch 127
Validation prc-auc = 0.442731
Epoch 128
Validation prc-auc = 0.447003
Epoch 129
Loss = 6.7637e-02, PNorm = 35.0690, GNorm = 2.6041, lr_0 = 8.1170e-04
Validation prc-auc = 0.455911
Epoch 130
Validation prc-auc = 0.453168
Epoch 131
Validation prc-auc = 0.473052
Epoch 132
Validation prc-auc = 0.474368
Epoch 133
Validation prc-auc = 0.468479
Epoch 134
Loss = 5.2500e-02, PNorm = 35.1214, GNorm = 2.3435, lr_0 = 8.0476e-04
Validation prc-auc = 0.460805
Epoch 135
Validation prc-auc = 0.468870
Epoch 136
Validation prc-auc = 0.478156
Epoch 137
Validation prc-auc = 0.446035
Epoch 138
Validation prc-auc = 0.474868
Epoch 139
Loss = 6.4716e-02, PNorm = 35.1696, GNorm = 1.7796, lr_0 = 7.9788e-04
Validation prc-auc = 0.456918
Epoch 140
Validation prc-auc = 0.441688
Epoch 141
Validation prc-auc = 0.431143
Epoch 142
Validation prc-auc = 0.443452
Epoch 143
Validation prc-auc = 0.445135
Epoch 144
Loss = 4.8343e-02, PNorm = 35.2133, GNorm = 0.5798, lr_0 = 7.9106e-04
Validation prc-auc = 0.453582
Epoch 145
Validation prc-auc = 0.458262
Epoch 146
Validation prc-auc = 0.461220
Epoch 147
Validation prc-auc = 0.459520
Epoch 148
Validation prc-auc = 0.457912
Epoch 149
Loss = 5.7471e-02, PNorm = 35.2637, GNorm = 0.4984, lr_0 = 7.8430e-04
Validation prc-auc = 0.456188
Epoch 150
Validation prc-auc = 0.452117
Epoch 151
Validation prc-auc = 0.447580
Epoch 152
Validation prc-auc = 0.436424
Epoch 153
Validation prc-auc = 0.407636
Epoch 154
Loss = 3.8470e-02, PNorm = 35.3122, GNorm = 0.5793, lr_0 = 7.7759e-04
Validation prc-auc = 0.409790
Epoch 155
Validation prc-auc = 0.408349
Epoch 156
Validation prc-auc = 0.427159
Epoch 157
Validation prc-auc = 0.428126
Epoch 158
Validation prc-auc = 0.435830
Epoch 159
Loss = 3.4354e-02, PNorm = 35.3538, GNorm = 1.7993, lr_0 = 7.7095e-04
Validation prc-auc = 0.432463
Epoch 160
Validation prc-auc = 0.443699
Epoch 161
Validation prc-auc = 0.432588
Epoch 162
Validation prc-auc = 0.431969
Epoch 163
Validation prc-auc = 0.452678
Epoch 164
Loss = 3.5253e-02, PNorm = 35.4007, GNorm = 0.4046, lr_0 = 7.6436e-04
Validation prc-auc = 0.441239
Epoch 165
Validation prc-auc = 0.451817
Epoch 166
Validation prc-auc = 0.475162
Epoch 167
Validation prc-auc = 0.454210
Epoch 168
Validation prc-auc = 0.441511
Epoch 169
Loss = 7.6969e-02, PNorm = 35.4521, GNorm = 3.3159, lr_0 = 7.5782e-04
Validation prc-auc = 0.442892
Epoch 170
Validation prc-auc = 0.448719
Epoch 171
Validation prc-auc = 0.445281
Epoch 172
Validation prc-auc = 0.408262
Epoch 173
Validation prc-auc = 0.376254
Epoch 174
Loss = 1.0176e-01, PNorm = 35.5034, GNorm = 5.6477, lr_0 = 7.5134e-04
Validation prc-auc = 0.448726
Epoch 175
Validation prc-auc = 0.448660
Epoch 176
Validation prc-auc = 0.469452
Epoch 177
Validation prc-auc = 0.469420
Epoch 178
Validation prc-auc = 0.453473
Epoch 179
Loss = 1.0599e-01, PNorm = 35.5623, GNorm = 3.5110, lr_0 = 7.4492e-04
Validation prc-auc = 0.443696
Epoch 180
Validation prc-auc = 0.435133
Epoch 181
Validation prc-auc = 0.424434
Epoch 182
Validation prc-auc = 0.421821
Epoch 183
Validation prc-auc = 0.422427
Epoch 184
Loss = 5.2903e-02, PNorm = 35.6232, GNorm = 0.8479, lr_0 = 7.3855e-04
Validation prc-auc = 0.418739
Epoch 185
Validation prc-auc = 0.428606
Epoch 186
Validation prc-auc = 0.409182
Epoch 187
Validation prc-auc = 0.428555
Epoch 188
Validation prc-auc = 0.429096
Epoch 189
Loss = 5.9867e-02, PNorm = 35.6785, GNorm = 0.2295, lr_0 = 7.3224e-04
Validation prc-auc = 0.415566
Epoch 190
Validation prc-auc = 0.437289
Epoch 191
Validation prc-auc = 0.454699
Epoch 192
Validation prc-auc = 0.452043
Epoch 193
Validation prc-auc = 0.443284
Epoch 194
Loss = 4.0726e-02, PNorm = 35.7389, GNorm = 1.7248, lr_0 = 7.2598e-04
Validation prc-auc = 0.439625
Epoch 195
Validation prc-auc = 0.447709
Epoch 196
Validation prc-auc = 0.452327
Epoch 197
Validation prc-auc = 0.455273
Epoch 198
Validation prc-auc = 0.450019
Epoch 199
Loss = 9.2730e-02, PNorm = 35.7994, GNorm = 2.3297, lr_0 = 7.1977e-04
Validation prc-auc = 0.449180
Epoch 200
Validation prc-auc = 0.453885
Epoch 201
Validation prc-auc = 0.455787
Epoch 202
Validation prc-auc = 0.457455
Epoch 203
Validation prc-auc = 0.457291
Epoch 204
Loss = 6.7378e-02, PNorm = 35.8411, GNorm = 0.8847, lr_0 = 7.1362e-04
Validation prc-auc = 0.447504
Epoch 205
Validation prc-auc = 0.445177
Epoch 206
Validation prc-auc = 0.446502
Epoch 207
Validation prc-auc = 0.445490
Epoch 208
Validation prc-auc = 0.441630
Epoch 209
Loss = 3.2116e-02, PNorm = 35.8814, GNorm = 1.2469, lr_0 = 7.0752e-04
Validation prc-auc = 0.439442
Epoch 210
Validation prc-auc = 0.436016
Epoch 211
Validation prc-auc = 0.435120
Epoch 212
Validation prc-auc = 0.435619
Epoch 213
Validation prc-auc = 0.436660
Epoch 214
Loss = 3.1057e-02, PNorm = 35.9160, GNorm = 1.0240, lr_0 = 7.0147e-04
Validation prc-auc = 0.448680
Epoch 215
Validation prc-auc = 0.443187
Epoch 216
Validation prc-auc = 0.434403
Epoch 217
Validation prc-auc = 0.427032
Epoch 218
Validation prc-auc = 0.426438
Epoch 219
Loss = 1.5758e-02, PNorm = 35.9449, GNorm = 0.0842, lr_0 = 6.9548e-04
Validation prc-auc = 0.426957
Epoch 220
Validation prc-auc = 0.428390
Epoch 221
Validation prc-auc = 0.430019
Epoch 222
Validation prc-auc = 0.430374
Epoch 223
Validation prc-auc = 0.429510
Epoch 224
Loss = 4.2454e-02, PNorm = 35.9671, GNorm = 0.4745, lr_0 = 6.8953e-04
Validation prc-auc = 0.430539
Epoch 225
Validation prc-auc = 0.352139
Epoch 226
Validation prc-auc = 0.333757
Epoch 227
Validation prc-auc = 0.362481
Epoch 228
Validation prc-auc = 0.364694
Epoch 229
Loss = 1.1848e-02, PNorm = 35.9872, GNorm = 0.7906, lr_0 = 6.8364e-04
Validation prc-auc = 0.390294
Epoch 230
Validation prc-auc = 0.357618
Epoch 231
Validation prc-auc = 0.435174
Epoch 232
Validation prc-auc = 0.436455
Epoch 233
Validation prc-auc = 0.436051
Epoch 234
Loss = 6.7177e-03, PNorm = 36.0041, GNorm = 0.3054, lr_0 = 6.7779e-04
Validation prc-auc = 0.435348
Epoch 235
Validation prc-auc = 0.435352
Epoch 236
Validation prc-auc = 0.443310
Epoch 237
Validation prc-auc = 0.437403
Epoch 238
Validation prc-auc = 0.441169
Epoch 239
Loss = 2.9279e-02, PNorm = 36.0159, GNorm = 2.0598, lr_0 = 6.7200e-04
Validation prc-auc = 0.448285
Epoch 240
Validation prc-auc = 0.453632
Epoch 241
Validation prc-auc = 0.418262
Epoch 242
Validation prc-auc = 0.411839
Epoch 243
Validation prc-auc = 0.408484
Epoch 244
Loss = 2.7238e-02, PNorm = 36.0311, GNorm = 2.0823, lr_0 = 6.6625e-04
Validation prc-auc = 0.396929
Epoch 245
Validation prc-auc = 0.385036
Epoch 246
Validation prc-auc = 0.396022
Epoch 247
Validation prc-auc = 0.413699
Epoch 248
Validation prc-auc = 0.422764
Epoch 249
Loss = 1.4054e-02, PNorm = 36.0478, GNorm = 0.1486, lr_0 = 6.6056e-04
Validation prc-auc = 0.406600
Epoch 250
Validation prc-auc = 0.407162
Epoch 251
Validation prc-auc = 0.426721
Epoch 252
Validation prc-auc = 0.426635
Epoch 253
Validation prc-auc = 0.427025
Epoch 254
Loss = 3.2685e-02, PNorm = 36.0706, GNorm = 0.3344, lr_0 = 6.5491e-04
Validation prc-auc = 0.434418
Epoch 255
Validation prc-auc = 0.426205
Epoch 256
Validation prc-auc = 0.414815
Epoch 257
Validation prc-auc = 0.403997
Epoch 258
Validation prc-auc = 0.425019
Epoch 259
Loss = 1.5237e-02, PNorm = 36.0913, GNorm = 0.9377, lr_0 = 6.4931e-04
Validation prc-auc = 0.430831
Epoch 260
Validation prc-auc = 0.418044
Epoch 261
Validation prc-auc = 0.423413
Epoch 262
Validation prc-auc = 0.432016
Epoch 263
Validation prc-auc = 0.408587
Epoch 264
Loss = 1.6704e-02, PNorm = 36.1117, GNorm = 0.2590, lr_0 = 6.4376e-04
Validation prc-auc = 0.408760
Epoch 265
Validation prc-auc = 0.396102
Epoch 266
Validation prc-auc = 0.406467
Epoch 267
Validation prc-auc = 0.424891
Epoch 268
Validation prc-auc = 0.427610
Epoch 269
Loss = 1.4081e-02, PNorm = 36.1346, GNorm = 0.3861, lr_0 = 6.3826e-04
Validation prc-auc = 0.395557
Epoch 270
Validation prc-auc = 0.394895
Epoch 271
Validation prc-auc = 0.389616
Epoch 272
Validation prc-auc = 0.418479
Epoch 273
Validation prc-auc = 0.401737
Epoch 274
Loss = 5.0535e-03, PNorm = 36.1559, GNorm = 0.1497, lr_0 = 6.3280e-04
Validation prc-auc = 0.383058
Epoch 275
Validation prc-auc = 0.370408
Epoch 276
Validation prc-auc = 0.432017
Epoch 277
Validation prc-auc = 0.432854
Epoch 278
Validation prc-auc = 0.422190
Epoch 279
Loss = 3.9286e-02, PNorm = 36.1774, GNorm = 3.5766, lr_0 = 6.2739e-04
Validation prc-auc = 0.426069
Epoch 280
Validation prc-auc = 0.443516
Epoch 281
Validation prc-auc = 0.442608
Epoch 282
Validation prc-auc = 0.438708
Epoch 283
Validation prc-auc = 0.437545
Epoch 284
Loss = 1.5392e-02, PNorm = 36.2053, GNorm = 0.6782, lr_0 = 6.2203e-04
Validation prc-auc = 0.431011
Epoch 285
Validation prc-auc = 0.441466
Epoch 286
Validation prc-auc = 0.442138
Epoch 287
Validation prc-auc = 0.444607
Epoch 288
Validation prc-auc = 0.443669
Epoch 289
Loss = 5.3529e-03, PNorm = 36.2317, GNorm = 0.2636, lr_0 = 6.1671e-04
Validation prc-auc = 0.421832
Epoch 290
Validation prc-auc = 0.415397
Epoch 291
Validation prc-auc = 0.426781
Epoch 292
Validation prc-auc = 0.449735
Epoch 293
Validation prc-auc = 0.458094
Epoch 294
Loss = 2.4819e-02, PNorm = 36.2567, GNorm = 0.5540, lr_0 = 6.1144e-04
Validation prc-auc = 0.446810
Epoch 295
Validation prc-auc = 0.440007
Epoch 296
Validation prc-auc = 0.429314
Epoch 297
Validation prc-auc = 0.430781
Epoch 298
Validation prc-auc = 0.439498
Epoch 299
Loss = 8.8740e-03, PNorm = 36.2818, GNorm = 0.1389, lr_0 = 6.0621e-04
Validation prc-auc = 0.445587
Model 0 best validation prc-auc = 0.507192 on epoch 74
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test prc-auc = 0.623718
Ensemble test prc-auc = 0.623718
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.546378
	Seed 1 ==> test prc-auc = 0.558838
	Seed 2 ==> test prc-auc = 0.603597
	Seed 3 ==> test prc-auc = 0.595259
	Seed 4 ==> test prc-auc = 0.637303
	Seed 5 ==> test prc-auc = 0.446414
	Seed 6 ==> test prc-auc = 0.661006
	Seed 7 ==> test prc-auc = 0.559287
	Seed 8 ==> test prc-auc = 0.490587
	Seed 9 ==> test prc-auc = 0.623718
Overall test prc-auc = 0.572239 +/- 0.063080
Elapsed time = 0:05:15
